27s autopkgtest [15:41:09]: starting date and time: 2024-11-13 15:41:09+0000 27s autopkgtest [15:41:09]: git checkout: 0acbae0a WIP show VirtSubproc stderr in real-time 27s autopkgtest [15:41:09]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.g7_73blf/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:python3-defaults,src:python3-stdlib-extensions --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=python3-defaults/3.12.7-1 python3-stdlib-extensions/3.12.7-1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos03-s390x-13.secgroup --name adt-plucky-s390x-pycifrw-20241113-122623-juju-7f2275-prod-proposed-migration-environment-2-66021644-5dcf-4344-aa11-9170610ef691 --image adt/ubuntu-plucky-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration-s390x -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_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'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 322s autopkgtest [15:46:04]: testbed dpkg architecture: s390x 322s autopkgtest [15:46:04]: testbed apt version: 2.9.8 322s autopkgtest [15:46:04]: @@@@@@@@@@@@@@@@@@@@ test bed setup 323s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 323s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [17.2 kB] 323s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 323s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [104 kB] 323s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [950 kB] 323s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [110 kB] 323s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [636 kB] 323s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [17.8 kB] 324s Fetched 1916 kB in 1s (2375 kB/s) 324s Reading package lists... 326s Reading package lists... 326s Building dependency tree... 326s Reading state information... 326s Calculating upgrade... 326s The following NEW packages will be installed: 326s python3.13-gdbm 326s The following packages will be upgraded: 326s libgnutls30t64 libgpgme11t64 libjson-glib-1.0-0 libjson-glib-1.0-common 326s libpython3-stdlib libutempter0 python3 python3-gdbm python3-minimal 326s 9 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 326s Need to get 1285 kB of archives. 326s After this operation, 103 kB of additional disk space will be used. 326s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3-minimal s390x 3.12.7-1 [27.4 kB] 326s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3 s390x 3.12.7-1 [24.0 kB] 326s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libpython3-stdlib s390x 3.12.7-1 [10.0 kB] 326s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x libgnutls30t64 s390x 3.8.8-2ubuntu1 [950 kB] 327s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13-gdbm s390x 3.13.0-2 [31.0 kB] 327s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3-gdbm s390x 3.12.7-1 [8642 B] 327s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x libgpgme11t64 s390x 1.23.2-5ubuntu4 [151 kB] 327s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x libjson-glib-1.0-common all 1.10.0+ds-3 [5586 B] 327s Get:9 http://ftpmaster.internal/ubuntu plucky/main s390x libjson-glib-1.0-0 s390x 1.10.0+ds-3 [67.5 kB] 327s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libutempter0 s390x 1.2.1-4 [9708 B] 327s Fetched 1285 kB in 1s (2161 kB/s) 327s (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 ... 55510 files and directories currently installed.) 327s Preparing to unpack .../python3-minimal_3.12.7-1_s390x.deb ... 327s Unpacking python3-minimal (3.12.7-1) over (3.12.6-0ubuntu1) ... 327s Setting up python3-minimal (3.12.7-1) ... 327s (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 ... 55510 files and directories currently installed.) 327s Preparing to unpack .../python3_3.12.7-1_s390x.deb ... 327s Unpacking python3 (3.12.7-1) over (3.12.6-0ubuntu1) ... 327s Preparing to unpack .../libpython3-stdlib_3.12.7-1_s390x.deb ... 327s Unpacking libpython3-stdlib:s390x (3.12.7-1) over (3.12.6-0ubuntu1) ... 327s Preparing to unpack .../libgnutls30t64_3.8.8-2ubuntu1_s390x.deb ... 327s Unpacking libgnutls30t64:s390x (3.8.8-2ubuntu1) over (3.8.6-2ubuntu1) ... 327s Setting up libgnutls30t64:s390x (3.8.8-2ubuntu1) ... 327s Selecting previously unselected package python3.13-gdbm. 327s (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 ... 55510 files and directories currently installed.) 327s Preparing to unpack .../0-python3.13-gdbm_3.13.0-2_s390x.deb ... 327s Unpacking python3.13-gdbm (3.13.0-2) ... 327s Preparing to unpack .../1-python3-gdbm_3.12.7-1_s390x.deb ... 327s Unpacking python3-gdbm:s390x (3.12.7-1) over (3.12.6-1ubuntu1) ... 327s Preparing to unpack .../2-libgpgme11t64_1.23.2-5ubuntu4_s390x.deb ... 327s Unpacking libgpgme11t64:s390x (1.23.2-5ubuntu4) over (1.18.0-4.1ubuntu4) ... 327s Preparing to unpack .../3-libjson-glib-1.0-common_1.10.0+ds-3_all.deb ... 327s Unpacking libjson-glib-1.0-common (1.10.0+ds-3) over (1.10.0+ds-2) ... 327s Preparing to unpack .../4-libjson-glib-1.0-0_1.10.0+ds-3_s390x.deb ... 327s Unpacking libjson-glib-1.0-0:s390x (1.10.0+ds-3) over (1.10.0+ds-2) ... 327s Preparing to unpack .../5-libutempter0_1.2.1-4_s390x.deb ... 327s Unpacking libutempter0:s390x (1.2.1-4) over (1.2.1-3build1) ... 327s Setting up libutempter0:s390x (1.2.1-4) ... 327s Setting up libjson-glib-1.0-common (1.10.0+ds-3) ... 327s Setting up libgpgme11t64:s390x (1.23.2-5ubuntu4) ... 327s Setting up python3.13-gdbm (3.13.0-2) ... 327s Setting up libpython3-stdlib:s390x (3.12.7-1) ... 327s Setting up python3 (3.12.7-1) ... 328s Setting up libjson-glib-1.0-0:s390x (1.10.0+ds-3) ... 328s Setting up python3-gdbm:s390x (3.12.7-1) ... 328s Processing triggers for man-db (2.12.1-3) ... 328s Processing triggers for libc-bin (2.40-1ubuntu3) ... 328s Reading package lists... 328s Building dependency tree... 328s Reading state information... 329s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 329s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 329s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 329s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 329s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 330s Reading package lists... 330s Reading package lists... 330s Building dependency tree... 330s Reading state information... 330s Calculating upgrade... 330s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 330s Reading package lists... 330s Building dependency tree... 330s Reading state information... 330s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 370s autopkgtest [15:46:52]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 12:49:35 UTC 2024 371s autopkgtest [15:46:53]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 373s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 373s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 373s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 373s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 373s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 373s gpgv: issuer "merkys@debian.org" 373s gpgv: Can't check signature: No public key 373s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 373s autopkgtest [15:46:55]: testing package pycifrw version 4.4.6-3 373s autopkgtest [15:46:55]: build not needed 374s autopkgtest [15:46:56]: test command1: preparing testbed 375s Reading package lists... 376s Building dependency tree... 376s Reading state information... 376s Starting pkgProblemResolver with broken count: 0 376s Starting 2 pkgProblemResolver with broken count: 0 376s Done 376s The following additional packages will be installed: 376s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 376s Suggested packages: 376s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 376s The following NEW packages will be installed: 376s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 376s python3-ply python3-pycifrw 376s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 376s Need to get 8059 kB/8060 kB of archives. 376s After this operation, 33.7 MB of additional disk space will be used. 376s Get:1 /tmp/autopkgtest.QgjxGb/1-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [716 B] 376s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libblas3 s390x 3.12.0-3build2 [238 kB] 376s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 14.2.0-8ubuntu1 [587 kB] 377s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x liblapack3 s390x 3.12.0-3build2 [2953 kB] 377s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x python3-numpy s390x 1:1.26.4+ds-11build1 [4113 kB] 377s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x python3-ply all 3.11-7 [45.4 kB] 377s Get:7 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-pycifrw s390x 4.4.6-3 [123 kB] 377s Fetched 8059 kB in 1s (7649 kB/s) 377s Selecting previously unselected package libblas3:s390x. 377s (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 ... 55517 files and directories currently installed.) 377s Preparing to unpack .../0-libblas3_3.12.0-3build2_s390x.deb ... 377s Unpacking libblas3:s390x (3.12.0-3build2) ... 377s Selecting previously unselected package libgfortran5:s390x. 377s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_s390x.deb ... 377s Unpacking libgfortran5:s390x (14.2.0-8ubuntu1) ... 377s Selecting previously unselected package liblapack3:s390x. 377s Preparing to unpack .../2-liblapack3_3.12.0-3build2_s390x.deb ... 377s Unpacking liblapack3:s390x (3.12.0-3build2) ... 377s Selecting previously unselected package python3-numpy. 377s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11build1_s390x.deb ... 377s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 377s Selecting previously unselected package python3-ply. 377s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 377s Unpacking python3-ply (3.11-7) ... 377s Selecting previously unselected package python3-pycifrw. 377s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_s390x.deb ... 377s Unpacking python3-pycifrw (4.4.6-3) ... 378s Selecting previously unselected package autopkgtest-satdep. 378s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 378s Unpacking autopkgtest-satdep (0) ... 378s Setting up python3-ply (3.11-7) ... 378s Setting up libblas3:s390x (3.12.0-3build2) ... 378s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 378s Setting up libgfortran5:s390x (14.2.0-8ubuntu1) ... 378s Setting up liblapack3:s390x (3.12.0-3build2) ... 378s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 378s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 379s Setting up python3-pycifrw (4.4.6-3) ... 380s Setting up autopkgtest-satdep (0) ... 380s Processing triggers for man-db (2.12.1-3) ... 380s Processing triggers for libc-bin (2.40-1ubuntu3) ... 386s (Reading database ... 56461 files and directories currently installed.) 386s Removing autopkgtest-satdep (0) ... 387s autopkgtest [15:47:09]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 387s autopkgtest [15:47:09]: test command1: [----------------------- 387s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 387s if method() is not None: 387s ResourceWarning: Enable tracemalloc to get the object allocation traceback 393s .......................No folding in input string... 393s Converted 393s 12345 393s 678910 393s 393s to abc>\ 393s abc> 393s abc>12345 393s abc>678910 393s abc> 393s abc> 393s Found line folded string for prefixing... 393s Found prefix CIF> 393s "\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" 393s Found prefix abc> 393s Removed indent: '12345\n678910\n\n' 393s No folding in input string... 393s Found prefix cif>< 393s Before indenting: '12345\n678910\n\n' 393s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 393s After unindent: '12345\n678910\n\n' 393s numpy data: array(1) 393s 393s loop_ 393s _item_name_1 393s _item_name#2 393s _item_%$#3 393s _address 393s _address2 393s 1 'hello' 15.462 '1 high street' 'Ecuador' 393s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 393s 3 'a space' 10804 '3 high street' 'Colombia' 393s 4 '# 4' 0.0001 '4 high st' 'Mehico' 393s _non_loop_item 'Non loop string item' 393s _number_item 15.65 393s _planet 'Saturn' 393s _satellite 'Titan' 393s _rings 'True' 393s Before: 393s 393s 393s loop_ 393s _item_name_1 393s _item_name#2 393s _item_%$#3 393s 1 'hello' 15.462 393s 2 'good_bye' -99.34 393s 3 'a space' 10804 393s 4 '# 4' 0.0001 393s _non_loop_item 'Non loop string item' 393s _number_item 15.65 393s _planet 'Saturn' 393s _satellite 'Titan' 393s _rings 'True' 393s After: 393s 393s 393s loop_ 393s _item_name_1 393s _item_%$#3 393s 1 15.462 393s 2 -99.34 393s 3 10804 393s 4 0.0001 393s _non_loop_item 'Non loop string item' 393s _number_item 15.65 393s _planet 'Saturn' 393s _satellite 'Titan' 393s _rings 'True' 393s cf.standard is None 393s ['testa', 'testb', 'testc', 'testd'] 393s Writing testa, 393s Writing testb, 393s Writing testc, 393s Writing testd, 393s All blocks output. 393s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 393s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s Not matched: [] 393s Validating block global, scope Datablock 393s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 393s Validating block ii, scope Datablock 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s cif_core.dic2.3.1 is a DDL1 dictionary 393s WARNING: ValidCifFile will be removed in the next release. 393s DDL_DIC3.11.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s ['_units.code'] 393s COM_VAL1.4.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s [] 393s Loopable cats:[] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{} 393s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 393s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 393s Doing full dictionary initialisation 393s Target id: _import.get 393s Found explicit loop category alias: i for import 393s Target id: _dictionary_valid.application 393s DDL_DIC3.11.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s ['_units.code'] 393s COM_VAL1.4.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s [] 393s Loopable cats:[] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{} 393s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 393s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 393s Doing full dictionary initialisation 393s Target id: _import.get 393s Found explicit loop category alias: i for import 393s Target id: _dictionary_valid.application 393s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 393s DDL_DIC3.11.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s ['_units.code'] 393s COM_VAL1.4.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s [] 393s Loopable cats:[] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{} 393s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 393s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 393s Doing full dictionary initialisation 393s Target id: _import.get 393s Found explicit loop category alias: i for import 393s Target id: _dictionary_valid.application 393s DDL_DIC3.11.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s ['_units.code'] 393s COM_VAL1.4.05 is a DDLm dictionary 393s Import mode All applied to following frames 393s [] 393s Loopable cats:[] 393s Expansion list:{} 393s Expansion cat/obj values: {} 393s Keys for categories{} 395s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries... 395s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 395s Doing full dictionary initialisation 395s Target id: _import.get 395s Found explicit loop category alias: i for import 395s Target id: _dictionary_valid.application 395s DDL_DIC3.11.05 is a DDLm dictionary 395s Import mode All applied to following frames 395s ['_units.code'] 395s COM_VAL1.4.05 is a DDLm dictionary 395s Import mode All applied to following frames 395s [] 395s Loopable cats:[] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{} 395s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 395s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 395s Doing full dictionary initialisation 395s Target id: _import.get 395s Found explicit loop category alias: i for import 395s Target id: _dictionary_valid.application 395s DDL_DIC3.11.05 is a DDLm dictionary 395s Import mode All applied to following frames 395s ['_units.code'] 395s COM_VAL1.4.05 is a DDLm dictionary 395s Import mode All applied to following frames 395s [] 395s Loopable cats:[] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{} 395s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 395s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 395s Doing full dictionary initialisation 395s Target id: _import.get 395s Found explicit loop category alias: i for import 395s Target id: _dictionary_valid.application 395s CIF_CORE3.0.06 is a DDLm dictionary 395s Import mode All applied to following frames 395s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 395s TEMPL_ATTR1.4.08 is a DDLm dictionary 395s Import mode All applied to following frames 395s [] 395s Loopable cats:[] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{} 395s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 395s COM_VAL1.4.05 is a DDLm dictionary 395s Import mode All applied to following frames 395s [] 395s Loopable cats:[] 395s Expansion list:{} 395s Expansion cat/obj values: {} 395s Keys for categories{} 395s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 395s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 395s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 395s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 400s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 400s CIF_CORE3.0.06 is a DDLm dictionary 400s Import mode contents applied to following frames 400s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 400s Importing following frames in mode contents 400s [('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', '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'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'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'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.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.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', '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_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.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'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', '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'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}])] 400s TEMPL_ATTR1.4.08 is a DDLm dictionary 400s Import mode contents applied to following frames 400s [] 400s Importing following frames in mode contents 400s [] 400s Loopable cats:[] 400s Expansion list:{} 400s Expansion cat/obj values: {} 400s Keys for categories{} 400s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 400s COM_VAL1.4.05 is a DDLm dictionary 400s Import mode contents applied to following frames 400s [] 400s Importing following frames in mode contents 400s [] 400s Loopable cats:[] 400s Expansion list:{} 400s Expansion cat/obj values: {} 400s Keys for categories{} 400s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 400s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 400s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 400s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 400s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 400s CIF_CORE3.0.06 is a DDLm dictionary 400s Import mode All applied to following frames 400s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 400s TEMPL_ATTR1.4.08 is a DDLm dictionary 400s Import mode All applied to following frames 400s [] 400s Loopable cats:[] 400s Expansion list:{} 400s Expansion cat/obj values: {} 400s Keys for categories{} 400s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 400s COM_VAL1.4.05 is a DDLm dictionary 400s Import mode All applied to following frames 400s [] 400s Loopable cats:[] 400s Expansion list:{} 400s Expansion cat/obj values: {} 400s Keys for categories{} 400s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 400s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 400s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 400s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 400s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 400s CIF_CORE3.0.06 is a DDLm dictionary 400s Import mode contents applied to following frames 400s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 400s Importing following frames in mode contents 400s [('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', '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'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'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'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save.': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.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.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', '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_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.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'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', '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'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}])] 400s TEMPL_ATTR1.4.08 is a DDLm dictionary 400s Import mode contents applied to following frames 400s [] 400s Importing following frames in mode contents 400s [] 400s Loopable cats:[] 400s Expansion list:{} 400s Expansion cat/obj values: {} 400s Keys for categories{} 400s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 400s COM_VAL1.4.05 is a DDLm dictionary 400s Import mode contents applied to following frames 400s [] 400s Importing following frames in mode contents 400s [] 400s Loopable cats:[] 400s Expansion list:{} 400s Expansion cat/obj values: {} 400s Keys for categories{} 400s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 400s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 400s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 400s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 401s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 401s CIF_MER2.4 is a DDLm dictionary 401s Import mode Full applied to following frames 401s ['pd_group'] 401s Importing following frames in mode Full 401s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 401s CIF_CORE3.0.06 is a DDLm dictionary 401s Import mode Full applied to following frames 401s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 401s Importing following frames in mode Full 402s [('_exptl_crystal_face.diffr_psi', []), ('_atom_sites_cartn_transform.vec_3', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_site.label_component_6', []), ('_diffrn_orient_matrix.ub_13', []), ('_cell.length_a_su', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_site.cartn_x', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_sites_fract_transform.mat_33', []), ('_geom_contact.atom_site_label_2', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site_aniso.u_12', []), ('_refln.index_l', []), ('_atom_site_aniso.u_33_su', []), ('_atom_site.cartn_z_su', []), ('_refln.index_k', []), ('_diffrn_reflns.limit_h_max', []), ('_cell.length_c', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_refln.angle_psi', []), ('_atom_site.label_component_3', []), ('_geom_hbond.atom_site_label_h', []), ('_display_colour.green', []), ('_atom_sites_cartn_transform.mat_31', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_site.cartn_y', []), ('_cell.length_c_su', []), ('_atom_sites_cartn_transform.mat_32', []), ('_geom_torsion.site_symmetry_1', []), ('_diffrn_refln.index_k', []), ('_diffrn_orient_refln.angle_chi', []), ('_diffrn_reflns_transf_matrix.12', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_site.label_component_2', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_geom_hbond.atom_site_label_a', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_site_aniso.b_22', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_type.radius_bond', []), ('_atom_site_aniso.b_13_su', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_atom_site_aniso.u_13', []), ('_atom_site_aniso.u_11', []), ('_atom_site_aniso.b_23', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_site.label_component_4', []), ('_diffrn_standard_refln.index_h', []), ('_atom_site_aniso.b_11_su', []), ('_atom_site_aniso.u_11_su', []), ('_reflns.limit_k_max', []), ('_geom_torsion.atom_site_label_3', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_type_scat.cromer_mann_a1', []), ('_reflns.limit_k_min', []), ('_atom_sites_fract_transform.mat_32', []), ('_display_colour.hue', []), ('_geom_angle.site_symmetry_2', []), ('_atom_site_aniso.u_23', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_orient_matrix.ub_22', []), ('_cell_measurement_refln.index_l', []), ('_diffrn_refln.counts_peak', []), ('_atom_sites_fract_transform.vec_1', []), ('_cell.length_b', []), ('_diffrn_reflns_transf_matrix.31', []), ('_diffrn_refln.index_h', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_site_aniso.b_13', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_refln.counts_net', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_refln.angle_theta', []), ('_atom_site.label_component_0', []), ('_diffrn_standard_refln.index_k', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_site.fract_z_su', []), ('_atom_site_aniso.b_33', []), ('_atom_type.atomic_mass', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_site.label_component_5', []), ('_display_colour.blue', []), ('_exptl_crystal_face.index_k', []), ('_cell_measurement_refln.index_h', []), ('_geom_bond.site_symmetry_2', []), ('_exptl_crystal_appearance.hue', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_bond.site_symmetry_1', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_site_aniso.b_12', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_site.fract_y_su', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_type.atomic_number', []), ('_space_group.name_schoenflies', []), ('_diffrn_orient_refln.index_k', []), ('_geom_contact.site_symmetry_2', []), ('_atom_site.cartn_x_su', []), ('_diffrn_standard_refln.index_l', []), ('_atom_type_scat.dispersion_real_cu', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_site_aniso.b_23_su', []), ('_exptl_crystal_face.index_l', []), ('_atom_site_aniso.b_11', []), ('_atom_site_aniso.u_33', []), ('_cell.angle_beta', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_orient_refln.angle_psi', []), ('_geom_hbond.site_symmetry_a', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_refln.counts_bg_1', []), ('_geom_torsion.atom_site_label_4', []), ('_reflns.limit_l_max', []), ('_atom_site.fract_x_su', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_type.element_symbol', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_site.cartn_z', []), ('_atom_sites_fract_transform.mat_23', []), ('_model_site.symop', []), ('_diffrn_reflns_transf_matrix.11', []), ('_diffrn_reflns_transf_matrix.22', []), ('_diffrn_orient_refln.angle_phi', []), ('_exptl_crystal_face.diffr_kappa', []), ('_reflns.limit_h_min', []), ('_atom_site_aniso.u_12_su', []), ('_cell.length_a', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_reflns_transf_matrix.32', []), ('_diffrn_reflns.limit_l_max', []), ('_reflns.limit_h_max', []), ('_atom_site_aniso.u_22', []), ('_cell.length_b_su', []), ('_atom_site.fract_z', []), ('_atom_type.electron_count', []), ('_cell.angle_gamma', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_sites_cartn_transform.mat_23', []), ('_diffrn_orient_matrix.ub_33', []), ('_space_group.name_h-m_ref', []), ('_atom_site.fract_y', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_site_aniso.u_22_su', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_refln.angle_kappa', []), ('_geom_bond.atom_site_label_1', []), ('_diffrn_reflns.limit_l_min', []), ('_diffrn_refln.index_l', []), ('_geom_torsion.atom_site_label_2', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_orient_refln.index_l', []), ('_atom_site.label_component_1', []), ('_geom_contact.atom_site_label_1', []), ('_exptl_crystal_face.index_h', []), ('_atom_sites_fract_transform.mat_31', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_site.fract_x', []), ('_cell.angle_alpha_su', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_refln.counts_total', []), ('_atom_sites_cartn_transform.mat_12', []), ('_display_colour.red', []), ('_geom_angle.atom_site_label_3', []), ('_diffrn_refln.angle_chi', []), ('_atom_sites_fract_transform.mat_22', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_orient_matrix.ub_21', []), ('_refln.index_h', []), ('_atom_site_aniso.b_22_su', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_refln.counts_bg_2', []), ('_diffrn_refln.angle_omega', []), ('_diffrn_reflns.limit_k_min', []), ('_geom_angle.site_symmetry_3', []), ('_cell_measurement_refln.index_k', []), ('_geom_hbond.site_symmetry_h', []), ('_reflns.limit_l_min', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_sites_fract_transform.mat_12', []), ('_geom_angle.site_symmetry_1', []), ('_diffrn_orient_refln.index_h', []), ('_cell.angle_alpha', []), ('_model_site.display_colour', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_geom_contact.site_symmetry_1', []), ('_diffrn_source.target', []), ('_atom_site.cartn_y_su', []), ('_atom_site_aniso.u_23_su', []), ('_diffrn_refln.angle_phi', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_cell.angle_gamma_su', []), ('_cell.angle_beta_su', []), ('_geom_angle.atom_site_label_1', []), ('_atom_type.display_colour', []), ('_atom_site.label', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_type_scat.cromer_mann_b1', [])]. 402s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 402s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 402s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 402s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 402s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 402s Loopable cats:['refln', 'pd_calc', 'pd_block_diffractogram'] 402s Expansion list:{} 402s Expansion cat/obj values: {} 402s 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']]} 403s CIF_CORE3.0.06 is a DDLm dictionary 403s Import mode All applied to following frames 403s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 403s TEMPL_ATTR1.4.08 is a DDLm dictionary 403s Import mode All applied to following frames 403s [] 403s Loopable cats:[] 403s Expansion list:{} 403s Expansion cat/obj values: {} 403s Keys for categories{} 403s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 403s COM_VAL1.4.05 is a DDLm dictionary 403s Import mode All applied to following frames 403s [] 403s Loopable cats:[] 403s Expansion list:{} 403s Expansion cat/obj values: {} 403s Keys for categories{} 403s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 403s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 403s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 404s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 404s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 404s CIF_CORE3.0.06 is a DDLm dictionary 404s Import mode contents applied to following frames 404s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 404s Importing following frames in mode contents 412s [('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', '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'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'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'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.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.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', '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_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.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'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', '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'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}])]....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 412s if method() is not None: 412s ResourceWarning: Enable tracemalloc to get the object allocation traceback 412s .........: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. 412s /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. 412s return numpy.matrix(input_arg),True 412s /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. 412s return matrix(data, dtype=dtype, copy=False) 412s .: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. 412s 412s TEMPL_ATTR1.4.08 is a DDLm dictionary 412s Import mode contents applied to following frames 412s [] 412s Importing following frames in mode contents 412s [] 412s Loopable cats:[] 412s Expansion list:{} 412s Expansion cat/obj values: {} 412s Keys for categories{} 412s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 412s COM_VAL1.4.05 is a DDLm dictionary 412s Import mode contents applied to following frames 412s [] 412s Importing following frames in mode contents 412s [] 412s Loopable cats:[] 412s Expansion list:{} 412s Expansion cat/obj values: {} 412s Keys for categories{} 412s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 412s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 412s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 412s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 412s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 412s Writing Test, 412s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 412s The comma is ok if, the quotes 412s are ok 412s Writing Test, 412s All blocks output. 412s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 412s ['Real', 'Real', 'Real'] 412s ['Real', ['Integer', 'Real'], 'Real'] 412s CIF_CORE3.0.06 is a DDLm dictionary 412s Import mode All applied to following frames 412s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 412s TEMPL_ATTR1.4.08 is a DDLm dictionary 412s Import mode All applied to following frames 412s [] 412s Loopable cats:[] 412s Expansion list:{} 412s Expansion cat/obj values: {} 412s Keys for categories{} 412s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 412s COM_VAL1.4.05 is a DDLm dictionary 412s Import mode All applied to following frames 412s [] 412s Loopable cats:[] 412s Expansion list:{} 412s Expansion cat/obj values: {} 412s Keys for categories{} 412s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 412s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 412s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 412s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 412s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 412s Doing full dictionary initialisation 412s Target id: _cell.convert_uij_to_betaij 412s Found explicit loop category alias: c for cell 412s Target id: _cell.vector_b 412s Target id: _cell.reciprocal_metric_tensor 412s Found explicit loop category alias: c for cell 412s Target id: _geom_bond.distance 412s Found explicit loop category alias: b for geom_bond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _refln.intensity_calc 412s Target id: _space_group.crystal_system 412s Target id: _cell.reciprocal_vector_a 412s Found explicit loop category alias: c for cell 412s Target id: model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 412s atomlist = list() 412s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_atom_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for __pi1 in __loop_range1: 412s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 412s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 412s 412s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 412s 412s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 412s 412s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 412s 412s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 412s 412s 412s molelist = list() 412s dmin = ciffile['_geom.bond_distance_min'] 412s m = 0 412s n = 0 412s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 412s if m1!=0: 412s continue 412s 412s m = drel_runtime.aug_add(m,1) 412s 412s n = drel_runtime.aug_add(n,1) 412s 412s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 412s 412s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 412s 412s while True: 412s connect = "no" 412s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 412s if m2!=m: 412s continue 412s 412s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 412s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 412s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_space_group_symop.id'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for ns in __loop_range2: 412s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 412s bxyz,tran = Closest( axyz,a2,ciffile) 412s 412s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 412s 412s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 412s 412s if d>dmin and d %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_atom_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for __pi1 in __loop_range1: 412s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 412s if type not in typelist: 412s typelist = drel_runtime.aug_append(typelist,type) 412s 412s 412s 412s for type in copy(typelist): 412s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 412s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 412s 412s 412s 412s Target id: _refln.a_meas 412s Target id: _refine_ls.f_calc_precision 412s Target id: _atom_site.site_symmetry_multiplicity 412s Found explicit loop category alias: a for atom_site 412s Target id: _cell.metric_tensor 412s Found explicit loop category alias: c for cell 412s Target id: _atom_type_scat.dispersion_imag 412s Found explicit loop category alias: q for atom_type_scat 412s Target id: _diffrn_reflns_transf_matrix.tij 412s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 412s Target id: _diffrn_orient_refln.hkl 412s Found explicit loop category alias: a for diffrn_orient_refln 412s Target id: geom_contact 412s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for __pi1 in __loop_range1: 412s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 412s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 412s 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for __pi2 in __loop_range2: 412s if ciffile["_model_site.symop"][__pi2]!='1_555': 412s continue 412s 412s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 412s 412s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 412s 412s label = ciffile["_model_site.label"][__pi2] 412s 412s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_space_group_symop.id'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range3 = range(len(ciffile[__pycitems[0]])) 412s for ns in __loop_range3: 412s 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]) 412s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 412s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 412s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 412s tran = list( StarList([i,j,k])) 412s bxyz = drel_runtime.drel_add(axyz,tran) 412s 412s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 412s 412s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 412s 412s if dradc: 412s continue 412s 412s 412s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 412s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 412s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 412s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 412s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s Target id: _diffrn_standard_refln.hkl 412s Found explicit loop category alias: d for diffrn_standard_refln 412s Target id: _cell.vector_a 412s Target id: _refln.f_meas_su 412s Target id: _atom_sites_cartn_transform.mat_11 412s Target id: _refln.phase_calc 412s Target id: _refln.b_meas 412s Target id: geom_bond 412s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 412s dmin = ciffile['_geom.bond_distance_min'] 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for i in __loop_range1: 412s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for j in __loop_range2: 412s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 412s continue 412s 412s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 412s 412s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 412s continue 412s 412s 412s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 412s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 412s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 412s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 412s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 412s 412s 412s 412s 412s 412s 412s Target id: _model_site.cartn_xyz 412s Found explicit loop category alias: m for model_site 412s Target id: _diffrn_reflns.limit_max 412s Found explicit loop category alias: t for diffrn_reflns 412s Target id: _cell.reciprocal_angle_gamma 412s Found explicit loop category alias: c for cell 412s Target id: _model_site.radius_contact 412s Found explicit loop category alias: m for model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s Target id: _cell.reciprocal_vector_c 412s Found explicit loop category alias: c for cell 412s Target id: _cell.volume 412s Found explicit loop category alias: c for cell 412s Target id: _atom_type.number_in_cell 412s Found explicit loop category alias: t for atom_type 412s Target id: _reflns.limit_min 412s Found explicit loop category alias: t for reflns 412s Target id: _refln.sin_theta_over_lambda 412s Found explicit loop category alias: r for refln 412s Target id: _cell.reciprocal_length_b 412s Target id: _exptl_crystal.f_000 412s Target id: _geom_angle.value 412s Found explicit loop category alias: a for geom_angle 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _space_group.multiplicity 412s Target id: _refln.f_calc 412s Target id: _diffrn_orient_matrix.ubij 412s Found explicit loop category alias: o for diffrn_orient_matrix 412s Target id: _space_group_symop.t 412s Target id: _space_group_symop.id 412s Target id: _geom_hbond.distance_dh 412s Found explicit loop category alias: g for geom_hbond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _cell.convert_uiso_to_uij 412s Found explicit loop category alias: c for cell 412s Target id: _diffrn_reflns.limit_min 412s Found explicit loop category alias: t for diffrn_reflns 412s Target id: _refine_diff.density_rms 412s Target id: _refine_ls.r_factor_all 412s Target id: geom_angle 412s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 412s dmin = ciffile['_geom.bond_distance_min'] 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for i in __loop_range1: 412s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for j in __loop_range2: 412s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 412s continue 412s 412s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 412s 412s d1 = numpy.linalg.norm( v1) 412s 412s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 412s continue 412s 412s 412s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 412s 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range3 = range(len(ciffile[__pycitems[0]])) 412s __loop_range3 = [a for a in __loop_range3 if a > j] 412s for k in __loop_range3: 412s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 412s continue 412s 412s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 412s 412s d2 = numpy.linalg.norm( v2) 412s 412s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 412s continue 412s 412s 412s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 412s 412s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 412s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 412s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 412s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 412s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 412s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 412s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 412s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 412s 412s 412s 412s 412s 412s 412s 412s 412s Target id: geom_torsion 412s Syntax error at position 1410, line 3841 token =, value = 412s Surrounding text: .atom_site_label_1 = m1.label 412s .atom_site_label_2 *= m2.label 412s .atom_site_label_3 = m3.label 412s 412s Syntax error in method for geom_torsion; leaving as is 412s ("", 'SyntaxError()') 412s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 412s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 412s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 412s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 412s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 412s tok = call_errorfunc(self.errorfunc, errtoken, self) 412s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 412s r = errorfunc(token) 412s ^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 412s raise SyntaxError 412s None 412s Target id: _geom_contact.distance 412s Found explicit loop category alias: c for geom_contact 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _atom_site.tensor_beta 412s Found explicit loop category alias: a for atom_site 412s Target id: _atom_site_aniso.type_symbol 412s Target id: _refln.f_squared_meas 412s Target id: _reflns.limit_max 412s Found explicit loop category alias: t for reflns 412s Target id: _atom_site.fract_xyz 412s Found explicit loop category alias: a for atom_site 412s Target id: _atom_sites_cartn_transform.mat_21 412s Target id: _cell.atomic_mass 412s Target id: _cell.reciprocal_angle_alpha 412s Found explicit loop category alias: c for cell 412s Target id: _exptl_crystal.density_diffrn 412s Target id: _model_site.type_symbol 412s Target id: _exptl_crystal_face.hkl 412s Found explicit loop category alias: f for exptl_crystal_face 412s Target id: _cell.reciprocal_vector_b 412s Found explicit loop category alias: c for cell 412s Target id: _refln.d_spacing 412s Target id: _atom_site.type_symbol 412s Target id: _atom_sites_cartn_transform.mat_23 412s Target id: _model_site.fract_xyz 412s Found explicit loop category alias: m for model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _cell.vector_c 412s Target id: _refln.f_complex 412s Found explicit loop category alias: r for refln 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type_scat 412s Target id: _atom_site_aniso.matrix_u 412s Found explicit loop category alias: a for atom_site_aniso 412s Target id: _cell.reciprocal_length_a 412s Target id: _geom_hbond.angle_dha 412s Found explicit loop category alias: a for geom_hbond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _atom_type_scat.dispersion 412s Found explicit loop category alias: s for atom_type_scat 412s Target id: _model_site.adp_eigen_system 412s Target id: _display_colour.rgb 412s Found explicit loop category alias: c for display_colour 412s Target id: _geom_hbond.distance_ha 412s Found explicit loop category alias: g for geom_hbond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _refine_diff.density_max 412s Target id: _atom_sites_cartn_transform.mat_12 412s Target id: _model_site.radius_bond 412s Found explicit loop category alias: m for model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s Target id: _refln.f_squared_calc 412s Target id: _cell.orthogonal_matrix 412s Found explicit loop category alias: c for cell 412s Target id: _space_group_symop.seitz_matrix 412s Target id: _atom_sites_cartn_transform.mat_13 412s Target id: _atom_sites_cartn_transform.mat_33 412s Target id: _atom_sites_fract_transform.matrix 412s Found explicit loop category alias: a for atom_sites_fract_transform 412s Target id: _atom_site_aniso.matrix_b 412s Found explicit loop category alias: a for atom_site_aniso 412s Target id: _cell.reciprocal_orthogonal_matrix 412s Target id: _space_group_symop.rt 412s Target id: _refln.form_factor_table 412s Found explicit loop category alias: r for refln 412s Target id: _cell.reciprocal_angle_beta 412s Found explicit loop category alias: c for cell 412s Target id: _refln.a_calc 412s Target id: _atom_type_scat.hi_ang_fox_coeffs 412s Found explicit loop category alias: t for atom_type_scat 412s Target id: _space_group_symop.r 412s Target id: _refln.b_calc 412s Target id: _atom_type_scat.dispersion_real 412s Found explicit loop category alias: q for atom_type_scat 412s 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 }"] 412s 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 }"] 412s 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 }"] 412s 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 }'] 412s 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 }'] 412s 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 }"] 412s 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 }'] 412s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 412s def AtomType (s,ciffile): 412s m = len( s) 412s n = 1 412s 412s if m>1 and s[1] not in '0123456789': 412s n = 2 412s 412s 412s if m>2 and s[2] in '+-': 412s n = 3 412s 412s 412s if m>3 and s[3] in '+-': 412s n = 4 412s 412s 412s AtomType = s[0:n] 412s 412s 412s return AtomType 412s 412s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 412s def SymKey (s,ciffile): 412s if s=='.': 412s n = 1 412s 412s else: 412s n = int( s[0]) 412s 412s SymKey = n 412s 412s 412s return SymKey 412s 412s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 412s def SymLat (s,ciffile): 412s if s[0]==' ': 412s v = StarList([5,5,5]) 412s 412s else: 412s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 412s 412s SymLat = numpy.subtract(v,5) 412s 412s 412s return SymLat 412s 412s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 412s def SeitzFromJones (j,ciffile): 412s joneschrs = "123456xyz/,+- " 412s 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') 412s 412s axis = 0 412s 412s sign = 1 412s 412s inum = 0 412s 412s for i in range(0,numpy.subtract(len( j),1)+1,1): 412s c = j[i] 412s if c not in joneschrs: 412s print( 'illegal char in symmetry xyz') 412s 412s 412s if c==' ': 412s continue 412s 412s 412s if c==',': 412s axis = drel_runtime.aug_add(axis,1) 412s inum = 0 412s 412s sign = 1 412s 412s 412s elif c=='+': 412s sign = drel_runtime.drel_dot(+1,1) 412s 412s elif c=='-': 412s sign = drel_runtime.drel_dot(-1,1) 412s 412s elif c=='x': 412s s[axis,0] = sign 412s 412s elif c=='y': 412s s[axis,1] = sign 412s 412s elif c=='z': 412s s[axis,2] = sign 412s 412s else: 412s if inum==0: 412s m = int( c) 412s 412s if inum==1 and c!='/': 412s print( 'illegal num in symmetry xyz') 412s 412s 412s if inum==2: 412s n = int( c) 412s if n==5: 412s print( 'illegal translation in symmetry xyz') 412s 412s 412s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 412s 412s sign = 1 412s 412s 412s 412s inum = drel_runtime.aug_add(inum,1) 412s 412s 412s 412s 412s 412s SeitzFromJones = s 412s 412s 412s return SeitzFromJones 412s 412s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 412s def Closest (v,w,ciffile): 412s d = numpy.subtract(v,w) 412s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 412s 412s Closest = list( [drel_runtime.drel_add(v,t),t]) 412s 412s 412s return Closest 412s 412s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 412s def Symop (n,t,ciffile): 412s d = drel_runtime.drel_add(t,5) 412s 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])) 412s 412s 412s return Symop 412s 412s Set sub_subject to space_group_symop 412s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 412s def SymEquiv (c,x,ciffile): 412s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 412s 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)) 412s 412s 412s return SymEquiv 412s 412s _cell.volume: is_value False provide_value False value '635.3' 412s CalcOldAlias target is '635.3' 412s All recursive calls will set allow_defaults to False 412s Recursion watch: call stack: ['_cell_volume'] 412s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 412s Executing function for _cell.volume: 412s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 412s Aliases for _cell.vector_a: [] 412s Executing function for _cell.vector_a: 412s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 412s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 412s Executing function for _cell.orthogonal_matrix: 412s _cell.length_a: is_value False provide_value True value '11.520(12)' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 11.52 and 0.9998942911478927 412s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 412s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 412s Executing function for _cell.reciprocal_angle_gamma: 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 6.123233995736766e-17 and -0.014539825647274367 412s _cell.angle_gamma: is_value False provide_value True value '90.00000' 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 1.0 and 0.9998942911478927 412s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 412s Multiply 11.518782234023725 and 1.0 412s _cell.length_a: is_value False provide_value True value '11.520(12)' 412s Multiply -1 and 11.52 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply -11.52 and 0.9998942911478927 412s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 412s Multiply -11.518782234023725 and -1.6081226496766364e-16 412s _cell.length_b: is_value False provide_value True value '11.210(11)' 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s Multiply 11.21 and 1.0 412s _cell.length_a: is_value False provide_value True value '11.520(12)' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 11.52 and -0.014539825647274367 412s _cell.length_b: is_value False provide_value True value '11.210(11)' 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s Multiply 11.21 and 6.123233995736766e-17 412s _cell.length_c: is_value False provide_value True value '4.920(5)' 412s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 412s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 412s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 412s Aliases for _cell.vector_b: [] 412s Executing function for _cell.vector_b: 412s _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]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 412s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 412s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 412s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 412s Executing function for _cell.vector_c: 412s _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]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 412s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 412s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 412s Set _cell_volume to derived value 635.2977003095574 412s CIF_CORE3.0.06 is a DDLm dictionary 412s Import mode All applied to following frames 412s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 412s TEMPL_ATTR1.4.08 is a DDLm dictionary 412s Import mode All applied to following frames 412s [] 412s Loopable cats:[] 412s Expansion list:{} 412s Expansion cat/obj values: {} 412s Keys for categories{} 412s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 412s COM_VAL1.4.05 is a DDLm dictionary 412s Import mode All applied to following frames 412s [] 412s Loopable cats:[] 412s Expansion list:{} 412s Expansion cat/obj values: {} 412s Keys for categories{} 412s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 412s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 412s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 412s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 412s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 412s Doing full dictionary initialisation 412s Target id: _cell.convert_uij_to_betaij 412s Found explicit loop category alias: c for cell 412s Target id: _cell.vector_b 412s Target id: _cell.reciprocal_metric_tensor 412s Found explicit loop category alias: c for cell 412s Target id: _geom_bond.distance 412s Found explicit loop category alias: b for geom_bond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _refln.intensity_calc 412s Target id: _space_group.crystal_system 412s Target id: _cell.reciprocal_vector_a 412s Found explicit loop category alias: c for cell 412s Target id: model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 412s atomlist = list() 412s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_atom_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for __pi1 in __loop_range1: 412s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 412s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 412s 412s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 412s 412s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 412s 412s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 412s 412s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 412s 412s 412s molelist = list() 412s dmin = ciffile['_geom.bond_distance_min'] 412s m = 0 412s n = 0 412s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 412s if m1!=0: 412s continue 412s 412s m = drel_runtime.aug_add(m,1) 412s 412s n = drel_runtime.aug_add(n,1) 412s 412s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 412s 412s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 412s 412s while True: 412s connect = "no" 412s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 412s if m2!=m: 412s continue 412s 412s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 412s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 412s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_space_group_symop.id'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for ns in __loop_range2: 412s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 412s bxyz,tran = Closest( axyz,a2,ciffile) 412s 412s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 412s 412s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 412s 412s if d>dmin and d %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_atom_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for __pi1 in __loop_range1: 412s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 412s if type not in typelist: 412s typelist = drel_runtime.aug_append(typelist,type) 412s 412s 412s 412s for type in copy(typelist): 412s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 412s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 412s 412s 412s 412s Target id: _refln.a_meas 412s Target id: _refine_ls.f_calc_precision 412s Target id: _atom_site.site_symmetry_multiplicity 412s Found explicit loop category alias: a for atom_site 412s Target id: _cell.metric_tensor 412s Found explicit loop category alias: c for cell 412s Target id: _atom_type_scat.dispersion_imag 412s Found explicit loop category alias: q for atom_type_scat 412s Target id: _diffrn_reflns_transf_matrix.tij 412s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 412s Target id: _diffrn_orient_refln.hkl 412s Found explicit loop category alias: a for diffrn_orient_refln 412s Target id: geom_contact 412s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for __pi1 in __loop_range1: 412s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 412s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 412s 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for __pi2 in __loop_range2: 412s if ciffile["_model_site.symop"][__pi2]!='1_555': 412s continue 412s 412s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 412s 412s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 412s 412s label = ciffile["_model_site.label"][__pi2] 412s 412s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_space_group_symop.id'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range3 = range(len(ciffile[__pycitems[0]])) 412s for ns in __loop_range3: 412s 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]) 412s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 412s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 412s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 412s tran = list( StarList([i,j,k])) 412s bxyz = drel_runtime.drel_add(axyz,tran) 412s 412s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 412s 412s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 412s 412s if dradc: 412s continue 412s 412s 412s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 412s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 412s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 412s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 412s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s 412s Target id: _diffrn_standard_refln.hkl 412s Found explicit loop category alias: d for diffrn_standard_refln 412s Target id: _cell.vector_a 412s Target id: _refln.f_meas_su 412s Target id: _atom_sites_cartn_transform.mat_11 412s Target id: _refln.phase_calc 412s Target id: _refln.b_meas 412s Target id: geom_bond 412s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 412s dmin = ciffile['_geom.bond_distance_min'] 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for i in __loop_range1: 412s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for j in __loop_range2: 412s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 412s continue 412s 412s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 412s 412s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 412s continue 412s 412s 412s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 412s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 412s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 412s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 412s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 412s 412s 412s 412s 412s 412s 412s Target id: _model_site.cartn_xyz 412s Found explicit loop category alias: m for model_site 412s Target id: _diffrn_reflns.limit_max 412s Found explicit loop category alias: t for diffrn_reflns 412s Target id: _cell.reciprocal_angle_gamma 412s Found explicit loop category alias: c for cell 412s Target id: _model_site.radius_contact 412s Found explicit loop category alias: m for model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s Target id: _cell.reciprocal_vector_c 412s Found explicit loop category alias: c for cell 412s Target id: _cell.volume 412s Found explicit loop category alias: c for cell 412s Target id: _atom_type.number_in_cell 412s Found explicit loop category alias: t for atom_type 412s Target id: _reflns.limit_min 412s Found explicit loop category alias: t for reflns 412s Target id: _refln.sin_theta_over_lambda 412s Found explicit loop category alias: r for refln 412s Target id: _cell.reciprocal_length_b 412s Target id: _exptl_crystal.f_000 412s Target id: _geom_angle.value 412s Found explicit loop category alias: a for geom_angle 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _space_group.multiplicity 412s Target id: _refln.f_calc 412s Target id: _diffrn_orient_matrix.ubij 412s Found explicit loop category alias: o for diffrn_orient_matrix 412s Target id: _space_group_symop.t 412s Target id: _space_group_symop.id 412s Target id: _geom_hbond.distance_dh 412s Found explicit loop category alias: g for geom_hbond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _cell.convert_uiso_to_uij 412s Found explicit loop category alias: c for cell 412s Target id: _diffrn_reflns.limit_min 412s Found explicit loop category alias: t for diffrn_reflns 412s Target id: _refine_diff.density_rms 412s Target id: _refine_ls.r_factor_all 412s Target id: geom_angle 412s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 412s dmin = ciffile['_geom.bond_distance_min'] 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range1 = range(len(ciffile[__pycitems[0]])) 412s for i in __loop_range1: 412s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range2 = range(len(ciffile[__pycitems[0]])) 412s for j in __loop_range2: 412s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 412s continue 412s 412s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 412s 412s d1 = numpy.linalg.norm( v1) 412s 412s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 412s continue 412s 412s 412s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 412s 412s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 412s print('names in cat = %s' % repr(__pyallitems)) 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('names in cat -> %s' % repr(__pycitems)) 412s if len(__pycitems)==0: 412s __pydummy = ciffile['_model_site.label'] 412s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 412s print('After category creation, names in cat ->' + repr(__pycitems)) 412s 412s __loop_range3 = range(len(ciffile[__pycitems[0]])) 412s __loop_range3 = [a for a in __loop_range3 if a > j] 412s for k in __loop_range3: 412s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 412s continue 412s 412s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 412s 412s d2 = numpy.linalg.norm( v2) 412s 412s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 412s continue 412s 412s 412s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 412s 412s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 412s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 412s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 412s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 412s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 412s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 412s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 412s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 412s 412s 412s 412s 412s 412s 412s 412s 412s Target id: geom_torsion 412s Syntax error at position 1410, line 9895 token =, value = 412s Surrounding text: .atom_site_label_1 = m1.label 412s .atom_site_label_2 *= m2.label 412s .atom_site_label_3 = m3.label 412s 412s Syntax error in method for geom_torsion; leaving as is 412s ("", 'SyntaxError()') 412s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 412s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 412s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 412s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 412s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 412s tok = call_errorfunc(self.errorfunc, errtoken, self) 412s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 412s r = errorfunc(token) 412s ^^^^^^^^^^^^^^^^ 412s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 412s raise SyntaxError 412s None 412s Target id: _geom_contact.distance 412s Found explicit loop category alias: c for geom_contact 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _atom_site.tensor_beta 412s Found explicit loop category alias: a for atom_site 412s Target id: _atom_site_aniso.type_symbol 412s Target id: _refln.f_squared_meas 412s Target id: _reflns.limit_max 412s Found explicit loop category alias: t for reflns 412s Target id: _atom_site.fract_xyz 412s Found explicit loop category alias: a for atom_site 412s Target id: _atom_sites_cartn_transform.mat_21 412s Target id: _cell.atomic_mass 412s Target id: _cell.reciprocal_angle_alpha 412s Found explicit loop category alias: c for cell 412s Target id: _exptl_crystal.density_diffrn 412s Target id: _model_site.type_symbol 412s Target id: _exptl_crystal_face.hkl 412s Found explicit loop category alias: f for exptl_crystal_face 412s Target id: _cell.reciprocal_vector_b 412s Found explicit loop category alias: c for cell 412s Target id: _refln.d_spacing 412s Target id: _atom_site.type_symbol 412s Target id: _atom_sites_cartn_transform.mat_23 412s Target id: _model_site.fract_xyz 412s Found explicit loop category alias: m for model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _cell.vector_c 412s Target id: _refln.f_complex 412s Found explicit loop category alias: r for refln 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type_scat 412s Target id: _atom_site_aniso.matrix_u 412s Found explicit loop category alias: a for atom_site_aniso 412s Target id: _cell.reciprocal_length_a 412s Target id: _geom_hbond.angle_dha 412s Found explicit loop category alias: a for geom_hbond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _atom_type_scat.dispersion 412s Found explicit loop category alias: s for atom_type_scat 412s Target id: _model_site.adp_eigen_system 412s Target id: _display_colour.rgb 412s Found explicit loop category alias: c for display_colour 412s Target id: _geom_hbond.distance_ha 412s Found explicit loop category alias: g for geom_hbond 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_site 412s Target id: _refine_diff.density_max 412s Target id: _atom_sites_cartn_transform.mat_12 412s Target id: _model_site.radius_bond 412s Found explicit loop category alias: m for model_site 412s Found category used as item tag: subscribing 412s Set sub_subject to atom_type 412s Target id: _refln.f_squared_calc 412s Target id: _cell.orthogonal_matrix 412s Found explicit loop category alias: c for cell 412s Target id: _space_group_symop.seitz_matrix 412s Target id: _atom_sites_cartn_transform.mat_13 412s Target id: _atom_sites_cartn_transform.mat_33 412s Target id: _atom_sites_fract_transform.matrix 412s Found explicit loop category alias: a for atom_sites_fract_transform 412s Target id: _atom_site_aniso.matrix_b 412s Found explicit loop category alias: a for atom_site_aniso 412s Target id: _cell.reciprocal_orthogonal_matrix 412s Target id: _space_group_symop.rt 412s Target id: _refln.form_factor_table 412s Found explicit loop category alias: r for refln 412s Target id: _cell.reciprocal_angle_beta 412s Found explicit loop category alias: c for cell 412s Target id: _refln.a_calc 412s Target id: _atom_type_scat.hi_ang_fox_coeffs 412s Found explicit loop category alias: t for atom_type_scat 412s Target id: _space_group_symop.r 412s Target id: _refln.b_calc 412s Target id: _atom_type_scat.dispersion_real 412s Found explicit loop category alias: q for atom_type_scat 412s 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 }"] 412s 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 }"] 412s 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 }"] 412s 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 }'] 412s 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 }'] 412s 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 }"] 412s 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 }'] 412s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 412s def AtomType (s,ciffile): 412s m = len( s) 412s n = 1 412s 412s if m>1 and s[1] not in '0123456789': 412s n = 2 412s 412s 412s if m>2 and s[2] in '+-': 412s n = 3 412s 412s 412s if m>3 and s[3] in '+-': 412s n = 4 412s 412s 412s AtomType = s[0:n] 412s 412s 412s return AtomType 412s 412s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 412s def SymKey (s,ciffile): 412s if s=='.': 412s n = 1 412s 412s else: 412s n = int( s[0]) 412s 412s SymKey = n 412s 412s 412s return SymKey 412s 412s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 412s def SymLat (s,ciffile): 412s if s[0]==' ': 412s v = StarList([5,5,5]) 412s 412s else: 412s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 412s 412s SymLat = numpy.subtract(v,5) 412s 412s 412s return SymLat 412s 412s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 412s def SeitzFromJones (j,ciffile): 412s joneschrs = "123456xyz/,+- " 412s 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') 412s 412s axis = 0 412s 412s sign = 1 412s 412s inum = 0 412s 412s for i in range(0,numpy.subtract(len( j),1)+1,1): 412s c = j[i] 412s if c not in joneschrs: 412s print( 'illegal char in symmetry xyz') 412s 412s 412s if c==' ': 412s continue 412s 412s 412s if c==',': 412s axis = drel_runtime.aug_add(axis,1) 412s inum = 0 412s 412s sign = 1 412s 412s 412s elif c=='+': 412s sign = drel_runtime.drel_dot(+1,1) 412s 412s elif c=='-': 412s sign = drel_runtime.drel_dot(-1,1) 412s 412s elif c=='x': 412s s[axis,0] = sign 412s 412s elif c=='y': 412s s[axis,1] = sign 412s 412s elif c=='z': 412s s[axis,2] = sign 412s 412s else: 412s if inum==0: 412s m = int( c) 412s 412s if inum==1 and c!='/': 412s print( 'illegal num in symmetry xyz') 412s 412s 412s if inum==2: 412s n = int( c) 412s if n==5: 412s print( 'illegal translation in symmetry xyz') 412s 412s 412s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 412s 412s sign = 1 412s 412s 412s 412s inum = drel_runtime.aug_add(inum,1) 412s 412s 412s 412s 412s 412s SeitzFromJones = s 412s 412s 412s return SeitzFromJones 412s 412s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 412s def Closest (v,w,ciffile): 412s d = numpy.subtract(v,w) 412s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 412s 412s Closest = list( [drel_runtime.drel_add(v,t),t]) 412s 412s 412s return Closest 412s 412s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 412s def Symop (n,t,ciffile): 412s d = drel_runtime.drel_add(t,5) 412s 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])) 412s 412s 412s return Symop 412s 412s Set sub_subject to space_group_symop 412s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 412s def SymEquiv (c,x,ciffile): 412s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 412s 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)) 412s 412s 412s return SymEquiv 412s 412s All recursive calls will set allow_defaults to False 412s Recursion watch: call stack: ['model_site'] 412s Aliases for model_site: [] 412s **Tried pullbacks, obtained for MODEL {} 412s Executing function for model_site: 412s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 412s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 412s _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)'] 412s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 412s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 412s Executing function for _atom_site.fract_xyz: 412s _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)'] 412s _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)'] 412s _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)'] 412s Function passed variables 0.5505 0.6374 0.1605 412s Function passed variables 0.4009 0.5162 0.229 412s Function passed variables 0.2501 0.5707 0.6014 412s Function passed variables 0.417 0.693 0.4954 412s Function passed variables 0.3145 0.6704 0.6425 412s Function passed variables 0.2789 0.7488 0.8378 412s Function passed variables 0.3417 0.8529 0.8859 412s Function passed variables 0.4445 0.8778 0.7425 412s Function passed variables 0.4797 0.7975 0.5487 412s Function passed variables 0.4549 0.6092 0.2873 412s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 412s _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)'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s 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']} 412s 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]] 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 412s Aliases for _atom_sites_cartn_transform.matrix: [] 412s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 412s Executing function for _atom_sites_cartn_transform.matrix: 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 412s Aliases for _atom_sites_cartn_transform.mat_11: [] 412s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 412s Executing function for _atom_sites_cartn_transform.mat_11: 412s _cell.length_a: is_value False provide_value True value '11.520(12)' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 11.52 and 0.9998942911478927 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 412s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 412s Executing function for _cell.reciprocal_angle_gamma: 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 6.123233995736766e-17 and -0.014539825647274367 412s _cell.angle_gamma: is_value False provide_value True value '90.00000' 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 1.0 and 0.9998942911478927 412s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 412s Multiply 11.518782234023725 and 1.0 412s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 412s Aliases for _atom_sites_cartn_transform.mat_12: [] 412s Executing function for _atom_sites_cartn_transform.mat_12: 412s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 412s Aliases for _atom_sites_cartn_transform.mat_13: [] 412s Executing function for _atom_sites_cartn_transform.mat_13: 412s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 412s Aliases for _atom_sites_cartn_transform.mat_21: [] 412s Executing function for _atom_sites_cartn_transform.mat_21: 412s _cell.length_a: is_value False provide_value True value '11.520(12)' 412s Multiply -1 and 11.52 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply -11.52 and 0.9998942911478927 412s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 412s Multiply -11.518782234023725 and -1.6081226496766364e-16 412s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 412s Aliases for _atom_sites_cartn_transform.mat_22: [] 412s Executing function for _atom_sites_cartn_transform.mat_22: 412s _cell.length_b: is_value False provide_value True value '11.210(11)' 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s Multiply 11.21 and 1.0 412s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 412s Aliases for _atom_sites_cartn_transform.mat_23: [] 412s Executing function for _atom_sites_cartn_transform.mat_23: 412s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 412s Aliases for _atom_sites_cartn_transform.mat_31: [] 412s Executing function for _atom_sites_cartn_transform.mat_31: 412s _cell.length_a: is_value False provide_value True value '11.520(12)' 412s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 412s Multiply 11.52 and -0.014539825647274367 412s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 412s Aliases for _atom_sites_cartn_transform.mat_32: [] 412s Executing function for _atom_sites_cartn_transform.mat_32: 412s _cell.length_b: is_value False provide_value True value '11.210(11)' 412s _cell.angle_alpha: is_value False provide_value True value '90.00000' 412s Multiply 11.21 and 6.123233995736766e-17 412s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 412s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 412s Aliases for _atom_sites_cartn_transform.mat_33: [] 412s Executing function for _atom_sites_cartn_transform.mat_33: 412s _cell.length_c: is_value False provide_value True value '4.920(5)' 412s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 412s 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]] 412s 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] 412s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 412s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 412s Executing function for _atom_site.type_symbol: 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s Function passed variables 'o1' 412s Function passed variables 'o2' 412s Function passed variables 'o3' 412s Function passed variables 'c1' 412s Function passed variables 'c2' 412s Function passed variables 'c3' 412s Function passed variables 'c4' 412s Function passed variables 'c5' 412s Function passed variables 'c6' 412s Function passed variables 'c7' 412s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 412s _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]] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s 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']} 412s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s Keyed packet: ['o', 0, 15.999, 12.0] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 412s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 412s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 412s Derivation of _atom_type.radius_bond failed, None returned 412s Warning: no way of deriving item model_site, allow_defaults is False 412s All recursive calls will set allow_defaults to True 412s Recursion watch: call stack: ['model_site'] 412s Aliases for model_site: [] 412s **Tried pullbacks, obtained for MODEL {} 412s Executing function for model_site: 412s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 412s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 412s _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)'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s Keyed packet: ['o', 0, 15.999, 12.0] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 412s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 412s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 412s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s 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']} 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 412s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 412s Executing function for _atom_type.radius_contact: 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s Function passed variables 0.74 412s Function passed variables 0.77 412s Function passed variables 0.37 412s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.radius_bond', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 412s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s 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']} 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 412s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 412s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 412s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 412s _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'] 412s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 412s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 412s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 412s **Tried pullbacks, obtained for geom {} 412s Set _geom.bond_distance_min to derived value 0.2 412s 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]] 412s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 412s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 412s Set _geom.bond_distance_incr to derived value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.operation_xyz'] 412s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 412s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 412s Aliases for _space_group_symop.r: [] 412s Executing function for _space_group_symop.r: 412s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 412s Aliases for _space_group_symop.seitz_matrix: [] 412s Executing function for _space_group_symop.seitz_matrix: 412s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 412s Function passed variables '+x,+y,+z' 412s Multiply 1 and 1 412s Multiply 1 and 1 412s Multiply 1 and 1 412s Function passed variables '1/2-x,1/2+y,-z' 412s Multiply 1 and 1 412s Multiply -1 and 1 412s Multiply 1 and 1 412s Multiply 1 and 1 412s Multiply -1 and 1 412s Function passed variables '-x,-y,-z' 412s Multiply -1 and 1 412s Multiply -1 and 1 412s Multiply -1 and 1 412s Function passed variables '1/2+x,1/2-y,+z' 412s Multiply 1 and 1 412s Multiply 1 and 1 412s Multiply 1 and 1 412s Multiply -1 and 1 412s Multiply 1 and 1 412s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 412s _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'] 412s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s 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']} 412s 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]]] 412s 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]] 412s 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]] 412s 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]] 412s 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]] 412s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 412s _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'] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s 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']} 412s 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]]] 412s 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]) 412s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 412s Aliases for _space_group_symop.t: [] 412s Executing function for _space_group_symop.t: 412s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s Function passed variables array([[1., 0., 0., 0.], 412s [0., 1., 0., 0.], 412s [0., 0., 1., 0.], 412s [0., 0., 0., 1.]]) 412s Function passed variables array([[-1. , 0. , 0. , 0.5], 412s [ 0. , 1. , 0. , 0.5], 412s [ 0. , 0. , -1. , 0. ], 412s [ 0. , 0. , 0. , 1. ]]) 412s Function passed variables array([[-1., 0., 0., 0.], 412s [ 0., -1., 0., 0.], 412s [ 0., 0., -1., 0.], 412s [ 0., 0., 0., 1.]]) 412s Function passed variables array([[ 1. , 0. , 0. , 0.5], 412s [ 0. , -1. , 0. , 0.5], 412s [ 0. , 0. , 1. , 0. ], 412s [ 0. , 0. , 0. , 1. ]]) 412s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 412s _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'] 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s 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']} 412s 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]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s 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]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s 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]] 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 412s _geom.bond_distance_incr: is_value True provide_value True value 0.2 412s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 412s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 412s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[1., 0., 0.], 412s [0., 1., 0.], 412s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., 1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[-1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 412s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 412s Multiply array([[ 1., 0., 0.], 412s [ 0., -1., 0.], 412s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 412s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 412s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 412s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 412s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 412s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 412s Adding _model_site.label, found pre-existing names: [] 412s _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'] 412s _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'] 412s _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'] 412s 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']} 412s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 412s _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'] 412s _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'] 412s 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']} 412s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 412s _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'] 412s _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]] 412s 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']} 412s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 412s _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'] 412s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 412s 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']} 412s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 412s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 412s _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] 412s 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']} 412s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.radius_bond'] 412s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 412s _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] 412s 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']} 412s Adding _model_site.index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.radius_bond'] 412s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 412s _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] 412s 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']} 412s Adding _model_site.mole_index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.label', '_model_site.radius_bond'] 412s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 412s _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] 412s 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']} 412s Fixing item order for [] 412s 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]} 412s **Updated block: 412s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 412s _chemical_formula.weight: is_value False provide_value False value '132.07' 412s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 412s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 412s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 412s _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'] 412s _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]]] 412s _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]]] 412s _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]] 412s _cell.length_a: is_value False provide_value False value '11.520(12)' 412s _cell.length_b: is_value False provide_value False value '11.210(11)' 412s _cell.length_c: is_value False provide_value False value '4.920(5)' 412s _cell.angle_alpha: is_value False provide_value False value '90.00000' 412s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 412s _cell.angle_gamma: is_value False provide_value False value '90.00000' 412s _cell.volume: is_value False provide_value False value '635.3' 412s _cell.formula_units_z: is_value False provide_value False value '4' 412s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 412s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 412s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 412s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 412s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 412s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 412s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 412s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 412s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 412s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 412s Turning [0.74, 0.77, 0.37] into string 412s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 412s Turning [1.99, 2.02, 1.62] into string 412s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 412s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 412s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 412s _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'] 412s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _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)'] 412s _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)'] 412s _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)'] 412s _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)'] 412s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 412s _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'] 412s _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]] 412s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 412s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 412s _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)'] 412s _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)'] 412s _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)'] 412s _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)'] 412s _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)'] 412s _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)'] 412s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 412s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 412s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 412s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 412s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 412s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 412s Turning 90.00000000000001 into string 412s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 412s Turning 11.518782234023725 into string 412s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 412s Turning 0.0 into string 412s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 412s Turning 0.0 into string 412s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 412s Turning 1.8523614607226397e-15 into string 412s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 412s Turning 11.21 into string 412s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 412s Turning 0.0 into string 412s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 412s Turning -0.1674987914566007 into string 412s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 412s Turning 6.864145309220915e-16 into string 412s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 412s Turning 4.92 into string 412s _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]] 412s _geom.bond_distance_min: is_value True provide_value False value 0.2 412s Turning 0.2 into string 412s _geom.bond_distance_incr: is_value True provide_value False value 0.2 412s Turning 0.2 into string 412s _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'] 412s _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'] 412s _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]] 412s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 412s _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] 412s 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 412s _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] 412s 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 412s _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] 412s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 412s _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] 412s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 412s 412s _chemical_formula.sum 'C7 H6 O3' 412s _chemical_formula.weight 132.07 412s _space_group.crystal_system monoclinic 412s _space_group.name_H-M_full P_1_21/a_1 412s _space_group.name_Hall -p_2yab 412s loop_ 412s _space_group_symop.operation_xyz 412s _space_group_symop.seitz_matrix 412s _space_group_symop.r 412s _space_group_symop.t 412s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 412s [0.0 1.0 0.0 0.0] 412s [0.0 0.0 1.0 0.0] 412s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 412s [0.0 1.0 0.0] 412s [0.0 0.0 1.0]] [0.0 0.0 0.0] 412s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 412s [0.0 1.0 0.0 0.5] 412s [0.0 0.0 -1.0 0.0] 412s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 412s [0.0 1.0 0.0] 412s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 412s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 412s [0.0 -1.0 0.0 0.0] 412s [0.0 0.0 -1.0 0.0] 412s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 412s [0.0 -1.0 0.0] 412s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 412s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 412s [0.0 -1.0 0.0 0.5] 412s [0.0 0.0 1.0 0.0] 412s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 412s [0.0 -1.0 0.0] 412s [0.0 0.0 1.0]] [0.5 0.5 0.0] 412s _cell.length_a 11.520(12) 412s _cell.length_b 11.210(11) 412s _cell.length_c 4.920(5) 412s _cell.angle_alpha 90.00000 412s _cell.angle_beta 90.8331(5) 412s _cell.angle_gamma 90.00000 412s _cell.volume 635.3 412s _cell.formula_units_Z 4 412s _exptl_crystal.density_diffrn 1.444 412s _exptl_crystal.density_meas 1.234 412s _diffrn_radiation.type 'Cu K\a' 412s loop_ 412s _diffrn_radiation_wavelength.id 412s _diffrn_radiation_wavelength.value 412s lambda1 1.5418 412s loop_ 412s _atom_type.symbol 412s _atom_type.oxidation_number 412s _atom_type.atomic_mass 412s _atom_type.number_in_cell 412s _atom_type.radius_bond 412s _atom_type.radius_contact 412s O 0 15.999 12 0.74 1.99 412s C 0 12.011 28 0.77 2.02 412s H 0 1.008 24 0.37 1.62 412s loop_ 412s _atom_type_scat.symbol 412s _atom_type_scat.dispersion_real 412s _atom_type_scat.dispersion_imag 412s _atom_type_scat.source 412s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 412s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 412s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 412s loop_ 412s _atom_site.label 412s _atom_site.fract_x 412s _atom_site.fract_y 412s _atom_site.fract_z 412s _atom_site.U_iso_or_equiv 412s _atom_site.adp_type 412s _atom_site.occupancy 412s _atom_site.fract_xyz 412s _atom_site.type_symbol 412s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 412s [0.5505 0.6374 0.1605] o 412s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 412s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 412s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 412s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 412s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 412s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 412s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 412s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 412s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 412s loop_ 412s _atom_site_aniso.label 412s _atom_site_aniso.U_11 412s _atom_site_aniso.U_22 412s _atom_site_aniso.U_33 412s _atom_site_aniso.U_12 412s _atom_site_aniso.U_13 412s _atom_site_aniso.U_23 412s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 412s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 412s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 412s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 412s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 412s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 412s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 412s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 412s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 412s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 412s loop_ 412s _refln.index_h 412s _refln.index_k 412s _refln.index_l 412s _refln.F_meas 412s _refln.F_calc 412s 0 0 3 26.557 23.993 412s 0 1 1 33.109 32.058 412s 1 1 1 9.008 6.604 412s _cell.reciprocal_angle_gamma 90.00000000000001 412s _atom_sites_cartn_transform.mat_11 11.518782234023725 412s _atom_sites_cartn_transform.mat_12 0.0 412s _atom_sites_cartn_transform.mat_13 0.0 412s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 412s _atom_sites_cartn_transform.mat_22 11.21 412s _atom_sites_cartn_transform.mat_23 0.0 412s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 412s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 412s _atom_sites_cartn_transform.mat_33 4.92 412s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 412s [1.8523614607226397e-15 11.21 0.0] 412s [-0.1674987914566007 6.864145309220915e-16 412s 4.92]] 412s _geom.bond_distance_min 0.2 412s _geom.bond_distance_incr 0.2 412s loop_ 412s _model_site.label 412s _model_site.symop 412s _model_site.fract_xyz 412s _model_site.Cartn_xyz 412s _model_site.radius_bond 412s _model_site.radius_contact 412s _model_site.index 412s _model_site.mole_index 412s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 412s 7.145254000000001 412s 0.6974519153031418] 0.74 1.99 412s 1 1 412s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 412s 1.3373207997663927] 0.77 2.02 2 1 412s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 412s 1.0595297345050492] 0.74 1.99 3 1 412s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 412s 2.367521003962598] 0.77 2.02 4 1 412s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 412s 3.1084216300868994] 0.77 2.02 5 1 412s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 412s 2.619254829738269] 0.77 2.02 6 1 412s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 412s 2.916996552256705] 0.74 1.99 7 1 412s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 412s 4.075260587062754] 0.77 2.02 8 1 412s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 412s 3.578646787197542] 0.77 2.02 9 1 412s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 412s 4.30139366295928] 0.77 2.02 10 1 412s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 412s 1.0595297345050492] 0.74 1.99 11 2 412s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 412s 2.916996552256705] 0.74 1.99 12 3 412s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 412s 2.367521003962598] 0.77 2.02 13 4 412s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 412s 3.1084216300868994] 0.77 2.02 14 5 412s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 412s 4.075260587062754] 0.77 2.02 15 6 412s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 412s 4.30139366295928] 0.77 2.02 16 7 412s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 412s 3.578646787197542] 0.77 2.02 17 8 412s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 412s 2.619254829738269] 0.77 2.02 18 9 412s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 414s 1.3373207997663927] 0.77 2.02 19 10 414s CIF_CORE3.0.06 is a DDLm dictionary 414s Import mode All applied to following frames 414s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 414s TEMPL_ATTR1.4.08 is a DDLm dictionary 414s Import mode All applied to following frames 414s [] 414s Loopable cats:[] 414s Expansion list:{} 414s Expansion cat/obj values: {} 414s Keys for categories{} 414s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 414s COM_VAL1.4.05 is a DDLm dictionary 414s Import mode All applied to following frames 414s [] 414s Loopable cats:[] 414s Expansion list:{} 414s Expansion cat/obj values: {} 414s Keys for categories{} 414s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 414s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 414s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 414s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 414s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 414s Doing full dictionary initialisation 414s Target id: _cell.convert_uij_to_betaij 414s Found explicit loop category alias: c for cell 414s Target id: _cell.vector_b 414s Target id: _cell.reciprocal_metric_tensor 414s Found explicit loop category alias: c for cell 414s Target id: _geom_bond.distance 414s Found explicit loop category alias: b for geom_bond 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _refln.intensity_calc 414s Target id: _space_group.crystal_system 414s Target id: _cell.reciprocal_vector_a 414s Found explicit loop category alias: c for cell 414s Target id: model_site 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_type 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_type 414s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 414s atomlist = list() 414s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_atom_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range1 = range(len(ciffile[__pycitems[0]])) 414s for __pi1 in __loop_range1: 414s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 414s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 414s 414s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 414s 414s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 414s 414s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 414s 414s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 414s 414s 414s molelist = list() 414s dmin = ciffile['_geom.bond_distance_min'] 414s m = 0 414s n = 0 414s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 414s if m1!=0: 414s continue 414s 414s m = drel_runtime.aug_add(m,1) 414s 414s n = drel_runtime.aug_add(n,1) 414s 414s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 414s 414s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 414s 414s while True: 414s connect = "no" 414s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 414s if m2!=m: 414s continue 414s 414s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 414s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 414s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_space_group_symop.id'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range2 = range(len(ciffile[__pycitems[0]])) 414s for ns in __loop_range2: 414s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 414s bxyz,tran = Closest( axyz,a2,ciffile) 414s 414s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 414s 414s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 414s 414s if d>dmin and d %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_atom_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range1 = range(len(ciffile[__pycitems[0]])) 414s for __pi1 in __loop_range1: 414s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 414s if type not in typelist: 414s typelist = drel_runtime.aug_append(typelist,type) 414s 414s 414s 414s for type in copy(typelist): 414s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 414s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 414s 414s 414s 414s Target id: _refln.a_meas 414s Target id: _refine_ls.f_calc_precision 414s Target id: _atom_site.site_symmetry_multiplicity 414s Found explicit loop category alias: a for atom_site 414s Target id: _cell.metric_tensor 414s Found explicit loop category alias: c for cell 414s Target id: _atom_type_scat.dispersion_imag 414s Found explicit loop category alias: q for atom_type_scat 414s Target id: _diffrn_reflns_transf_matrix.tij 414s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 414s Target id: _diffrn_orient_refln.hkl 414s Found explicit loop category alias: a for diffrn_orient_refln 414s Target id: geom_contact 414s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range1 = range(len(ciffile[__pycitems[0]])) 414s for __pi1 in __loop_range1: 414s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 414s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 414s 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range2 = range(len(ciffile[__pycitems[0]])) 414s for __pi2 in __loop_range2: 414s if ciffile["_model_site.symop"][__pi2]!='1_555': 414s continue 414s 414s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 414s 414s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 414s 414s label = ciffile["_model_site.label"][__pi2] 414s 414s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_space_group_symop.id'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range3 = range(len(ciffile[__pycitems[0]])) 414s for ns in __loop_range3: 414s 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]) 414s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 414s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 414s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 414s tran = list( StarList([i,j,k])) 414s bxyz = drel_runtime.drel_add(axyz,tran) 414s 414s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 414s 414s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 414s 414s if dradc: 414s continue 414s 414s 414s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 414s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 414s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 414s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 414s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 414s 414s 414s 414s 414s 414s 414s 414s 414s 414s 414s 414s 414s Target id: _diffrn_standard_refln.hkl 414s Found explicit loop category alias: d for diffrn_standard_refln 414s Target id: _cell.vector_a 414s Target id: _refln.f_meas_su 414s Target id: _atom_sites_cartn_transform.mat_11 414s Target id: _refln.phase_calc 414s Target id: _refln.b_meas 414s Target id: geom_bond 414s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 414s dmin = ciffile['_geom.bond_distance_min'] 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range1 = range(len(ciffile[__pycitems[0]])) 414s for i in __loop_range1: 414s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range2 = range(len(ciffile[__pycitems[0]])) 414s for j in __loop_range2: 414s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 414s continue 414s 414s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 414s 414s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 414s continue 414s 414s 414s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 414s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 414s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 414s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 414s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 414s 414s 414s 414s 414s 414s 414s Target id: _model_site.cartn_xyz 414s Found explicit loop category alias: m for model_site 414s Target id: _diffrn_reflns.limit_max 414s Found explicit loop category alias: t for diffrn_reflns 414s Target id: _cell.reciprocal_angle_gamma 414s Found explicit loop category alias: c for cell 414s Target id: _model_site.radius_contact 414s Found explicit loop category alias: m for model_site 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_type 414s Target id: _cell.reciprocal_vector_c 414s Found explicit loop category alias: c for cell 414s Target id: _cell.volume 414s Found explicit loop category alias: c for cell 414s Target id: _atom_type.number_in_cell 414s Found explicit loop category alias: t for atom_type 414s Target id: _reflns.limit_min 414s Found explicit loop category alias: t for reflns 414s Target id: _refln.sin_theta_over_lambda 414s Found explicit loop category alias: r for refln 414s Target id: _cell.reciprocal_length_b 414s Target id: _exptl_crystal.f_000 414s Target id: _geom_angle.value 414s Found explicit loop category alias: a for geom_angle 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _space_group.multiplicity 414s Target id: _refln.f_calc 414s Target id: _diffrn_orient_matrix.ubij 414s Found explicit loop category alias: o for diffrn_orient_matrix 414s Target id: _space_group_symop.t 414s Target id: _space_group_symop.id 414s Target id: _geom_hbond.distance_dh 414s Found explicit loop category alias: g for geom_hbond 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _cell.convert_uiso_to_uij 414s Found explicit loop category alias: c for cell 414s Target id: _diffrn_reflns.limit_min 414s Found explicit loop category alias: t for diffrn_reflns 414s Target id: _refine_diff.density_rms 414s Target id: _refine_ls.r_factor_all 414s Target id: geom_angle 414s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 414s dmin = ciffile['_geom.bond_distance_min'] 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range1 = range(len(ciffile[__pycitems[0]])) 414s for i in __loop_range1: 414s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range2 = range(len(ciffile[__pycitems[0]])) 414s for j in __loop_range2: 414s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 414s continue 414s 414s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 414s 414s d1 = numpy.linalg.norm( v1) 414s 414s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 414s continue 414s 414s 414s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 414s 414s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 414s print('names in cat = %s' % repr(__pyallitems)) 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('names in cat -> %s' % repr(__pycitems)) 414s if len(__pycitems)==0: 414s __pydummy = ciffile['_model_site.label'] 414s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 414s print('After category creation, names in cat ->' + repr(__pycitems)) 414s 414s __loop_range3 = range(len(ciffile[__pycitems[0]])) 414s __loop_range3 = [a for a in __loop_range3 if a > j] 414s for k in __loop_range3: 414s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 414s continue 414s 414s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 414s 414s d2 = numpy.linalg.norm( v2) 414s 414s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 414s continue 414s 414s 414s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 414s 414s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 414s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 414s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 414s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 414s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 414s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 414s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 414s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 414s 414s 414s 414s 414s 414s 414s 414s 414s Target id: geom_torsion 414s Syntax error at position 1410, line 15949 token =, value = 414s Surrounding text: .atom_site_label_1 = m1.label 414s .atom_site_label_2 *= m2.label 414s .atom_site_label_3 = m3.label 414s 414s Syntax error in method for geom_torsion; leaving as is 414s ("", 'SyntaxError()') 414s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 414s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 414s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 414s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 414s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 414s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 414s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 414s tok = call_errorfunc(self.errorfunc, errtoken, self) 414s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 414s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 414s r = errorfunc(token) 414s ^^^^^^^^^^^^^^^^ 414s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 414s raise SyntaxError 414s None 414s Target id: _geom_contact.distance 414s Found explicit loop category alias: c for geom_contact 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _atom_site.tensor_beta 414s Found explicit loop category alias: a for atom_site 414s Target id: _atom_site_aniso.type_symbol 414s Target id: _refln.f_squared_meas 414s Target id: _reflns.limit_max 414s Found explicit loop category alias: t for reflns 414s Target id: _atom_site.fract_xyz 414s Found explicit loop category alias: a for atom_site 414s Target id: _atom_sites_cartn_transform.mat_21 414s Target id: _cell.atomic_mass 414s Target id: _cell.reciprocal_angle_alpha 414s Found explicit loop category alias: c for cell 414s Target id: _exptl_crystal.density_diffrn 414s Target id: _model_site.type_symbol 414s Target id: _exptl_crystal_face.hkl 414s Found explicit loop category alias: f for exptl_crystal_face 414s Target id: _cell.reciprocal_vector_b 414s Found explicit loop category alias: c for cell 414s Target id: _refln.d_spacing 414s Target id: _atom_site.type_symbol 414s Target id: _atom_sites_cartn_transform.mat_23 414s Target id: _model_site.fract_xyz 414s Found explicit loop category alias: m for model_site 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _cell.vector_c 414s Target id: _refln.f_complex 414s Found explicit loop category alias: r for refln 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_type_scat 414s Target id: _atom_site_aniso.matrix_u 414s Found explicit loop category alias: a for atom_site_aniso 414s Target id: _cell.reciprocal_length_a 414s Target id: _geom_hbond.angle_dha 414s Found explicit loop category alias: a for geom_hbond 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _atom_type_scat.dispersion 414s Found explicit loop category alias: s for atom_type_scat 414s Target id: _model_site.adp_eigen_system 414s Target id: _display_colour.rgb 414s Found explicit loop category alias: c for display_colour 414s Target id: _geom_hbond.distance_ha 414s Found explicit loop category alias: g for geom_hbond 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_site 414s Target id: _refine_diff.density_max 414s Target id: _atom_sites_cartn_transform.mat_12 414s Target id: _model_site.radius_bond 414s Found explicit loop category alias: m for model_site 414s Found category used as item tag: subscribing 414s Set sub_subject to atom_type 414s Target id: _refln.f_squared_calc 414s Target id: _cell.orthogonal_matrix 414s Found explicit loop category alias: c for cell 414s Target id: _space_group_symop.seitz_matrix 414s Target id: _atom_sites_cartn_transform.mat_13 414s Target id: _atom_sites_cartn_transform.mat_33 414s Target id: _atom_sites_fract_transform.matrix 414s Found explicit loop category alias: a for atom_sites_fract_transform 414s Target id: _atom_site_aniso.matrix_b 414s Found explicit loop category alias: a for atom_site_aniso 414s Target id: _cell.reciprocal_orthogonal_matrix 414s Target id: _space_group_symop.rt 414s Target id: _refln.form_factor_table 414s Found explicit loop category alias: r for refln 414s Target id: _cell.reciprocal_angle_beta 414s Found explicit loop category alias: c for cell 414s Target id: _refln.a_calc 414s Target id: _atom_type_scat.hi_ang_fox_coeffs 414s Found explicit loop category alias: t for atom_type_scat 414s Target id: _space_group_symop.r 414s Target id: _refln.b_calc 414s Target id: _atom_type_scat.dispersion_real 414s Found explicit loop category alias: q for atom_type_scat 414s 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 }"] 414s 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 }"] 414s 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 }"] 414s 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 }'] 414s 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 }'] 414s 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 }"] 414s 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 }'] 414s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 414s def AtomType (s,ciffile): 414s m = len( s) 414s n = 1 414s 414s if m>1 and s[1] not in '0123456789': 414s n = 2 414s 414s 414s if m>2 and s[2] in '+-': 414s n = 3 414s 414s 414s if m>3 and s[3] in '+-': 414s n = 4 414s 414s 414s AtomType = s[0:n] 414s 414s 414s return AtomType 414s 415s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods). 415s def SymKey (s,ciffile): 415s if s=='.': 415s n = 1 415s 415s else: 415s n = int( s[0]) 415s 415s SymKey = n 415s 415s 415s return SymKey 415s 415s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 415s def SymLat (s,ciffile): 415s if s[0]==' ': 415s v = StarList([5,5,5]) 415s 415s else: 415s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 415s 415s SymLat = numpy.subtract(v,5) 415s 415s 415s return SymLat 415s 415s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 415s def SeitzFromJones (j,ciffile): 415s joneschrs = "123456xyz/,+- " 415s 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') 415s 415s axis = 0 415s 415s sign = 1 415s 415s inum = 0 415s 415s for i in range(0,numpy.subtract(len( j),1)+1,1): 415s c = j[i] 415s if c not in joneschrs: 415s print( 'illegal char in symmetry xyz') 415s 415s 415s if c==' ': 415s continue 415s 415s 415s if c==',': 415s axis = drel_runtime.aug_add(axis,1) 415s inum = 0 415s 415s sign = 1 415s 415s 415s elif c=='+': 415s sign = drel_runtime.drel_dot(+1,1) 415s 415s elif c=='-': 415s sign = drel_runtime.drel_dot(-1,1) 415s 415s elif c=='x': 415s s[axis,0] = sign 415s 415s elif c=='y': 415s s[axis,1] = sign 415s 415s elif c=='z': 415s s[axis,2] = sign 415s 415s else: 415s if inum==0: 415s m = int( c) 415s 415s if inum==1 and c!='/': 415s print( 'illegal num in symmetry xyz') 415s 415s 415s if inum==2: 415s n = int( c) 415s if n==5: 415s print( 'illegal translation in symmetry xyz') 415s 415s 415s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 415s 415s sign = 1 415s 415s 415s 415s inum = drel_runtime.aug_add(inum,1) 415s 415s 415s 415s 415s 415s SeitzFromJones = s 415s 415s 415s return SeitzFromJones 415s 415s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 415s def Closest (v,w,ciffile): 415s d = numpy.subtract(v,w) 415s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 415s 415s Closest = list( [drel_runtime.drel_add(v,t),t]) 415s 415s 415s return Closest 415s 415s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 415s def Symop (n,t,ciffile): 415s d = drel_runtime.drel_add(t,5) 415s 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])) 415s 415s 415s return Symop 415s 415s Set sub_subject to space_group_symop 415s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 415s def SymEquiv (c,x,ciffile): 415s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 415s 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)) 415s 415s 415s return SymEquiv 415s 415s _cell.volume: is_value False provide_value False value '635.3' 415s All recursive calls will set allow_defaults to False 415s Recursion watch: call stack: ['_cell.volume'] 415s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 415s Executing function for _cell.volume: 415s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 415s Aliases for _cell.vector_a: [] 415s Executing function for _cell.vector_a: 415s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 415s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 415s Executing function for _cell.orthogonal_matrix: 415s _cell.length_a: is_value False provide_value True value '11.520(12)' 415s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 415s Multiply 11.52 and 0.9998942911478927 415s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 415s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 415s Executing function for _cell.reciprocal_angle_gamma: 415s _cell.angle_alpha: is_value False provide_value True value '90.00000' 415s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 415s Multiply 6.123233995736766e-17 and -0.014539825647274367 415s _cell.angle_gamma: is_value False provide_value True value '90.00000' 415s _cell.angle_alpha: is_value False provide_value True value '90.00000' 415s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 415s Multiply 1.0 and 0.9998942911478927 415s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 415s Multiply 11.518782234023725 and 1.0 415s _cell.length_a: is_value False provide_value True value '11.520(12)' 415s Multiply -1 and 11.52 415s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 415s Multiply -11.52 and 0.9998942911478927 415s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 415s Multiply -11.518782234023725 and -1.6081226496766364e-16 415s _cell.length_b: is_value False provide_value True value '11.210(11)' 415s _cell.angle_alpha: is_value False provide_value True value '90.00000' 415s Multiply 11.21 and 1.0 415s _cell.length_a: is_value False provide_value True value '11.520(12)' 415s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 415s Multiply 11.52 and -0.014539825647274367 415s _cell.length_b: is_value False provide_value True value '11.210(11)' 415s _cell.angle_alpha: is_value False provide_value True value '90.00000' 415s Multiply 11.21 and 6.123233995736766e-17 415s _cell.length_c: is_value False provide_value True value '4.920(5)' 415s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 415s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 415s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 415s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 415s Aliases for _cell.vector_b: [] 415s Executing function for _cell.vector_b: 415s _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]] 415s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 415s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 415s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 415s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 415s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 415s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 415s Executing function for _cell.vector_c: 415s _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]] 415s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 415s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 415s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 415s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 415s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 415s Set _cell.volume to derived value 635.2977003095574 415s Result: 635.2977003095574 Target: '635.3' 415s CIF_CORE3.0.06 is a DDLm dictionary 415s Import mode All applied to following frames 415s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 415s TEMPL_ATTR1.4.08 is a DDLm dictionary 415s Import mode All applied to following frames 415s [] 415s Loopable cats:[] 415s Expansion list:{} 415s Expansion cat/obj values: {} 415s Keys for categories{} 415s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 415s COM_VAL1.4.05 is a DDLm dictionary 415s Import mode All applied to following frames 415s [] 415s Loopable cats:[] 415s Expansion list:{} 415s Expansion cat/obj values: {} 415s Keys for categories{} 415s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 415s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 415s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 415s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 415s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 415s Doing full dictionary initialisation 415s Target id: _cell.convert_uij_to_betaij 415s Found explicit loop category alias: c for cell 415s Target id: _cell.vector_b 415s Target id: _cell.reciprocal_metric_tensor 415s Found explicit loop category alias: c for cell 415s Target id: _geom_bond.distance 415s Found explicit loop category alias: b for geom_bond 415s Found category used as item tag: subscribing 415s Set sub_subject to atom_site 415s Target id: _refln.intensity_calc 415s Target id: _space_group.crystal_system 415s Target id: _cell.reciprocal_vector_a 415s Found explicit loop category alias: c for cell 415s Target id: model_site 415s Found category used as item tag: subscribing 415s Set sub_subject to atom_type 415s Found category used as item tag: subscribing 415s Set sub_subject to atom_type 415s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 415s atomlist = list() 415s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 415s print('names in cat = %s' % repr(__pyallitems)) 415s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 415s print('names in cat -> %s' % repr(__pycitems)) 415s if len(__pycitems)==0: 415s __pydummy = ciffile['_atom_site.label'] 415s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 415s print('After category creation, names in cat ->' + repr(__pycitems)) 415s 415s __loop_range1 = range(len(ciffile[__pycitems[0]])) 415s for __pi1 in __loop_range1: 415s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 415s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 415s 415s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 415s 415s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 415s 415s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 415s 415s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 415s 415s 415s molelist = list() 415s dmin = ciffile['_geom.bond_distance_min'] 415s m = 0 415s n = 0 415s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 415s if m1!=0: 415s continue 415s 415s m = drel_runtime.aug_add(m,1) 415s 415s n = drel_runtime.aug_add(n,1) 415s 415s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 415s 415s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 415s 415s while True: 415s connect = "no" 415s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 415s if m2!=m: 415s continue 415s 415s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 415s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 415s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 415s print('names in cat = %s' % repr(__pyallitems)) 415s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 415s print('names in cat -> %s' % repr(__pycitems)) 415s if len(__pycitems)==0: 415s __pydummy = ciffile['_space_group_symop.id'] 415s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 415s print('After category creation, names in cat ->' + repr(__pycitems)) 415s 415s __loop_range2 = range(len(ciffile[__pycitems[0]])) 415s for ns in __loop_range2: 415s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 415s bxyz,tran = Closest( axyz,a2,ciffile) 415s 415s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 415s 415s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 415s 415s if d>dmin and d %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_atom_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range1 = range(len(ciffile[__pycitems[0]])) 416s for __pi1 in __loop_range1: 416s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 416s if type not in typelist: 416s typelist = drel_runtime.aug_append(typelist,type) 416s 416s 416s 416s for type in copy(typelist): 416s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 416s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 416s 416s 416s 416s Target id: _refln.a_meas 416s Target id: _refine_ls.f_calc_precision 416s Target id: _atom_site.site_symmetry_multiplicity 416s Found explicit loop category alias: a for atom_site 416s Target id: _cell.metric_tensor 416s Found explicit loop category alias: c for cell 416s Target id: _atom_type_scat.dispersion_imag 416s Found explicit loop category alias: q for atom_type_scat 416s Target id: _diffrn_reflns_transf_matrix.tij 416s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 416s Target id: _diffrn_orient_refln.hkl 416s Found explicit loop category alias: a for diffrn_orient_refln 416s Target id: geom_contact 416s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range1 = range(len(ciffile[__pycitems[0]])) 416s for __pi1 in __loop_range1: 416s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 416s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 416s 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range2 = range(len(ciffile[__pycitems[0]])) 416s for __pi2 in __loop_range2: 416s if ciffile["_model_site.symop"][__pi2]!='1_555': 416s continue 416s 416s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 416s 416s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 416s 416s label = ciffile["_model_site.label"][__pi2] 416s 416s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_space_group_symop.id'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range3 = range(len(ciffile[__pycitems[0]])) 416s for ns in __loop_range3: 416s 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]) 416s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 416s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 416s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 416s tran = list( StarList([i,j,k])) 416s bxyz = drel_runtime.drel_add(axyz,tran) 416s 416s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 416s 416s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 416s 416s if dradc: 416s continue 416s 416s 416s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 416s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 416s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 416s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 416s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 416s 416s 416s 416s 416s 416s 416s 416s 416s 416s 416s 416s 416s Target id: _diffrn_standard_refln.hkl 416s Found explicit loop category alias: d for diffrn_standard_refln 416s Target id: _cell.vector_a 416s Target id: _refln.f_meas_su 416s Target id: _atom_sites_cartn_transform.mat_11 416s Target id: _refln.phase_calc 416s Target id: _refln.b_meas 416s Target id: geom_bond 416s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 416s dmin = ciffile['_geom.bond_distance_min'] 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range1 = range(len(ciffile[__pycitems[0]])) 416s for i in __loop_range1: 416s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range2 = range(len(ciffile[__pycitems[0]])) 416s for j in __loop_range2: 416s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 416s continue 416s 416s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 416s 416s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 416s continue 416s 416s 416s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 416s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 416s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 416s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 416s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 416s 416s 416s 416s 416s 416s 416s Target id: _model_site.cartn_xyz 416s Found explicit loop category alias: m for model_site 416s Target id: _diffrn_reflns.limit_max 416s Found explicit loop category alias: t for diffrn_reflns 416s Target id: _cell.reciprocal_angle_gamma 416s Found explicit loop category alias: c for cell 416s Target id: _model_site.radius_contact 416s Found explicit loop category alias: m for model_site 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_type 416s Target id: _cell.reciprocal_vector_c 416s Found explicit loop category alias: c for cell 416s Target id: _cell.volume 416s Found explicit loop category alias: c for cell 416s Target id: _atom_type.number_in_cell 416s Found explicit loop category alias: t for atom_type 416s Target id: _reflns.limit_min 416s Found explicit loop category alias: t for reflns 416s Target id: _refln.sin_theta_over_lambda 416s Found explicit loop category alias: r for refln 416s Target id: _cell.reciprocal_length_b 416s Target id: _exptl_crystal.f_000 416s Target id: _geom_angle.value 416s Found explicit loop category alias: a for geom_angle 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Target id: _space_group.multiplicity 416s Target id: _refln.f_calc 416s Target id: _diffrn_orient_matrix.ubij 416s Found explicit loop category alias: o for diffrn_orient_matrix 416s Target id: _space_group_symop.t 416s Target id: _space_group_symop.id 416s Target id: _geom_hbond.distance_dh 416s Found explicit loop category alias: g for geom_hbond 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Target id: _cell.convert_uiso_to_uij 416s Found explicit loop category alias: c for cell 416s Target id: _diffrn_reflns.limit_min 416s Found explicit loop category alias: t for diffrn_reflns 416s Target id: _refine_diff.density_rms 416s Target id: _refine_ls.r_factor_all 416s Target id: geom_angle 416s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 416s dmin = ciffile['_geom.bond_distance_min'] 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range1 = range(len(ciffile[__pycitems[0]])) 416s for i in __loop_range1: 416s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range2 = range(len(ciffile[__pycitems[0]])) 416s for j in __loop_range2: 416s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 416s continue 416s 416s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 416s 416s d1 = numpy.linalg.norm( v1) 416s 416s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 416s continue 416s 416s 416s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 416s 416s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 416s print('names in cat = %s' % repr(__pyallitems)) 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('names in cat -> %s' % repr(__pycitems)) 416s if len(__pycitems)==0: 416s __pydummy = ciffile['_model_site.label'] 416s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 416s print('After category creation, names in cat ->' + repr(__pycitems)) 416s 416s __loop_range3 = range(len(ciffile[__pycitems[0]])) 416s __loop_range3 = [a for a in __loop_range3 if a > j] 416s for k in __loop_range3: 416s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 416s continue 416s 416s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 416s 416s d2 = numpy.linalg.norm( v2) 416s 416s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 416s continue 416s 416s 416s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 416s 416s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 416s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 416s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 416s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 416s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 416s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 416s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 416s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 416s 416s 416s 416s 416s 416s 416s 416s 416s Target id: geom_torsion 416s Syntax error at position 1410, line 22003 token =, value = 416s Surrounding text: .atom_site_label_1 = m1.label 416s .atom_site_label_2 *= m2.label 416s .atom_site_label_3 = m3.label 416s 416s Syntax error in method for geom_torsion; leaving as is 416s ("", 'SyntaxError()') 416s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 416s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 416s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 416s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 416s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 416s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 416s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 416s tok = call_errorfunc(self.errorfunc, errtoken, self) 416s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 416s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 416s r = errorfunc(token) 416s ^^^^^^^^^^^^^^^^ 416s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 416s raise SyntaxError 416s None 416s Target id: _geom_contact.distance 416s Found explicit loop category alias: c for geom_contact 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Target id: _atom_site.tensor_beta 416s Found explicit loop category alias: a for atom_site 416s Target id: _atom_site_aniso.type_symbol 416s Target id: _refln.f_squared_meas 416s Target id: _reflns.limit_max 416s Found explicit loop category alias: t for reflns 416s Target id: _atom_site.fract_xyz 416s Found explicit loop category alias: a for atom_site 416s Target id: _atom_sites_cartn_transform.mat_21 416s Target id: _cell.atomic_mass 416s Target id: _cell.reciprocal_angle_alpha 416s Found explicit loop category alias: c for cell 416s Target id: _exptl_crystal.density_diffrn 416s Target id: _model_site.type_symbol 416s Target id: _exptl_crystal_face.hkl 416s Found explicit loop category alias: f for exptl_crystal_face 416s Target id: _cell.reciprocal_vector_b 416s Found explicit loop category alias: c for cell 416s Target id: _refln.d_spacing 416s Target id: _atom_site.type_symbol 416s Target id: _atom_sites_cartn_transform.mat_23 416s Target id: _model_site.fract_xyz 416s Found explicit loop category alias: m for model_site 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Target id: _cell.vector_c 416s Target id: _refln.f_complex 416s Found explicit loop category alias: r for refln 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_type_scat 416s Target id: _atom_site_aniso.matrix_u 416s Found explicit loop category alias: a for atom_site_aniso 416s Target id: _cell.reciprocal_length_a 416s Target id: _geom_hbond.angle_dha 416s Found explicit loop category alias: a for geom_hbond 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Target id: _atom_type_scat.dispersion 416s Found explicit loop category alias: s for atom_type_scat 416s Target id: _model_site.adp_eigen_system 416s Target id: _display_colour.rgb 416s Found explicit loop category alias: c for display_colour 416s Target id: _geom_hbond.distance_ha 416s Found explicit loop category alias: g for geom_hbond 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_site 416s Target id: _refine_diff.density_max 416s Target id: _atom_sites_cartn_transform.mat_12 416s Target id: _model_site.radius_bond 416s Found explicit loop category alias: m for model_site 416s Found category used as item tag: subscribing 416s Set sub_subject to atom_type 416s Target id: _refln.f_squared_calc 416s Target id: _cell.orthogonal_matrix 416s Found explicit loop category alias: c for cell 416s Target id: _space_group_symop.seitz_matrix 416s Target id: _atom_sites_cartn_transform.mat_13 416s Target id: _atom_sites_cartn_transform.mat_33 416s Target id: _atom_sites_fract_transform.matrix 416s Found explicit loop category alias: a for atom_sites_fract_transform 416s Target id: _atom_site_aniso.matrix_b 416s Found explicit loop category alias: a for atom_site_aniso 416s Target id: _cell.reciprocal_orthogonal_matrix 416s Target id: _space_group_symop.rt 416s Target id: _refln.form_factor_table 416s Found explicit loop category alias: r for refln 416s Target id: _cell.reciprocal_angle_beta 416s Found explicit loop category alias: c for cell 416s Target id: _refln.a_calc 416s Target id: _atom_type_scat.hi_ang_fox_coeffs 416s Found explicit loop category alias: t for atom_type_scat 416s Target id: _space_group_symop.r 416s Target id: _refln.b_calc 416s Target id: _atom_type_scat.dispersion_real 416s Found explicit loop category alias: q for atom_type_scat 416s 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 }"] 416s 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 }"] 416s 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 }"] 416s 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 }'] 416s 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 }'] 416s 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 }"] 416s 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 }'] 416s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 416s def AtomType (s,ciffile): 416s m = len( s) 416s n = 1 416s 416s if m>1 and s[1] not in '0123456789': 416s n = 2 416s 416s 416s if m>2 and s[2] in '+-': 416s n = 3 416s 416s 416s if m>3 and s[3] in '+-': 416s n = 4 416s 416s 416s AtomType = s[0:n] 416s 416s 416s return AtomType 416s 417s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods). 417s def SymKey (s,ciffile): 417s if s=='.': 417s n = 1 417s 417s else: 417s n = int( s[0]) 417s 417s SymKey = n 417s 417s 417s return SymKey 417s 417s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 417s def SymLat (s,ciffile): 417s if s[0]==' ': 417s v = StarList([5,5,5]) 417s 417s else: 417s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 417s 417s SymLat = numpy.subtract(v,5) 417s 417s 417s return SymLat 417s 417s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 417s def SeitzFromJones (j,ciffile): 417s joneschrs = "123456xyz/,+- " 417s 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') 417s 417s axis = 0 417s 417s sign = 1 417s 417s inum = 0 417s 417s for i in range(0,numpy.subtract(len( j),1)+1,1): 417s c = j[i] 417s if c not in joneschrs: 417s print( 'illegal char in symmetry xyz') 417s 417s 417s if c==' ': 417s continue 417s 417s 417s if c==',': 417s axis = drel_runtime.aug_add(axis,1) 417s inum = 0 417s 417s sign = 1 417s 417s 417s elif c=='+': 417s sign = drel_runtime.drel_dot(+1,1) 417s 417s elif c=='-': 417s sign = drel_runtime.drel_dot(-1,1) 417s 417s elif c=='x': 417s s[axis,0] = sign 417s 417s elif c=='y': 417s s[axis,1] = sign 417s 417s elif c=='z': 417s s[axis,2] = sign 417s 417s else: 417s if inum==0: 417s m = int( c) 417s 417s if inum==1 and c!='/': 417s print( 'illegal num in symmetry xyz') 417s 417s 417s if inum==2: 417s n = int( c) 417s if n==5: 417s print( 'illegal translation in symmetry xyz') 417s 417s 417s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 417s 417s sign = 1 417s 417s 417s 417s inum = drel_runtime.aug_add(inum,1) 417s 417s 417s 417s 417s 417s SeitzFromJones = s 417s 417s 417s return SeitzFromJones 417s 417s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 417s def Closest (v,w,ciffile): 417s d = numpy.subtract(v,w) 417s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 417s 417s Closest = list( [drel_runtime.drel_add(v,t),t]) 417s 417s 417s return Closest 417s 417s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 417s def Symop (n,t,ciffile): 417s d = drel_runtime.drel_add(t,5) 417s 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])) 417s 417s 417s return Symop 417s 417s Set sub_subject to space_group_symop 417s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 417s def SymEquiv (c,x,ciffile): 417s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 417s 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)) 417s 417s 417s return SymEquiv 417s 417s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 417s All recursive calls will set allow_defaults to False 417s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 417s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 417s Executing function for _exptl_crystal.density_diffrn: 417s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 417s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 417s Executing function for _cell.atomic_mass: 417s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 417s names in cat -> ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source'] 417s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 417s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 417s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 417s Multiply 12.0 and 15.999 417s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 417s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 417s Multiply 28.0 and 12.011 417s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 417s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 417s Multiply 24.0 and 1.008 417s Set _cell.atomic_mass to derived value 552.488 417s Multiply 1.6605 and 552.488 417s _cell.volume: is_value False provide_value True value '635.3' 417s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 417s Result: 1.4440521391468601 Target: '1.444' 417s CIF_CORE3.0.06 is a DDLm dictionary 417s Import mode All applied to following frames 417s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 417s TEMPL_ATTR1.4.08 is a DDLm dictionary 417s Import mode All applied to following frames 417s [] 417s Loopable cats:[] 417s Expansion list:{} 417s Expansion cat/obj values: {} 417s Keys for categories{} 417s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 417s COM_VAL1.4.05 is a DDLm dictionary 417s Import mode All applied to following frames 417s [] 417s Loopable cats:[] 417s Expansion list:{} 417s Expansion cat/obj values: {} 417s Keys for categories{} 417s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 417s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 417s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 417s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 417s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 417s Doing full dictionary initialisation 417s Target id: _cell.convert_uij_to_betaij 417s Found explicit loop category alias: c for cell 417s Target id: _cell.vector_b 417s Target id: _cell.reciprocal_metric_tensor 417s Found explicit loop category alias: c for cell 417s Target id: _geom_bond.distance 417s Found explicit loop category alias: b for geom_bond 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _refln.intensity_calc 417s Target id: _space_group.crystal_system 417s Target id: _cell.reciprocal_vector_a 417s Found explicit loop category alias: c for cell 417s Target id: model_site 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_type 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_type 417s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 417s atomlist = list() 417s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_atom_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range1 = range(len(ciffile[__pycitems[0]])) 417s for __pi1 in __loop_range1: 417s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 417s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 417s 417s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 417s 417s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 417s 417s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 417s 417s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 417s 417s 417s molelist = list() 417s dmin = ciffile['_geom.bond_distance_min'] 417s m = 0 417s n = 0 417s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 417s if m1!=0: 417s continue 417s 417s m = drel_runtime.aug_add(m,1) 417s 417s n = drel_runtime.aug_add(n,1) 417s 417s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 417s 417s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 417s 417s while True: 417s connect = "no" 417s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 417s if m2!=m: 417s continue 417s 417s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 417s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 417s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_space_group_symop.id'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range2 = range(len(ciffile[__pycitems[0]])) 417s for ns in __loop_range2: 417s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 417s bxyz,tran = Closest( axyz,a2,ciffile) 417s 417s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 417s 417s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 417s 417s if d>dmin and d %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_atom_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range1 = range(len(ciffile[__pycitems[0]])) 417s for __pi1 in __loop_range1: 417s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 417s if type not in typelist: 417s typelist = drel_runtime.aug_append(typelist,type) 417s 417s 417s 417s for type in copy(typelist): 417s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 417s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 417s 417s 417s 417s Target id: _refln.a_meas 417s Target id: _refine_ls.f_calc_precision 417s Target id: _atom_site.site_symmetry_multiplicity 417s Found explicit loop category alias: a for atom_site 417s Target id: _cell.metric_tensor 417s Found explicit loop category alias: c for cell 417s Target id: _atom_type_scat.dispersion_imag 417s Found explicit loop category alias: q for atom_type_scat 417s Target id: _diffrn_reflns_transf_matrix.tij 417s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 417s Target id: _diffrn_orient_refln.hkl 417s Found explicit loop category alias: a for diffrn_orient_refln 417s Target id: geom_contact 417s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range1 = range(len(ciffile[__pycitems[0]])) 417s for __pi1 in __loop_range1: 417s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 417s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 417s 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range2 = range(len(ciffile[__pycitems[0]])) 417s for __pi2 in __loop_range2: 417s if ciffile["_model_site.symop"][__pi2]!='1_555': 417s continue 417s 417s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 417s 417s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 417s 417s label = ciffile["_model_site.label"][__pi2] 417s 417s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_space_group_symop.id'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range3 = range(len(ciffile[__pycitems[0]])) 417s for ns in __loop_range3: 417s 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]) 417s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 417s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 417s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 417s tran = list( StarList([i,j,k])) 417s bxyz = drel_runtime.drel_add(axyz,tran) 417s 417s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 417s 417s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 417s 417s if dradc: 417s continue 417s 417s 417s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 417s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 417s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 417s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 417s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 417s 417s 417s 417s 417s 417s 417s 417s 417s 417s 417s 417s 417s Target id: _diffrn_standard_refln.hkl 417s Found explicit loop category alias: d for diffrn_standard_refln 417s Target id: _cell.vector_a 417s Target id: _refln.f_meas_su 417s Target id: _atom_sites_cartn_transform.mat_11 417s Target id: _refln.phase_calc 417s Target id: _refln.b_meas 417s Target id: geom_bond 417s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 417s dmin = ciffile['_geom.bond_distance_min'] 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range1 = range(len(ciffile[__pycitems[0]])) 417s for i in __loop_range1: 417s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range2 = range(len(ciffile[__pycitems[0]])) 417s for j in __loop_range2: 417s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 417s continue 417s 417s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 417s 417s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 417s continue 417s 417s 417s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 417s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 417s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 417s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 417s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 417s 417s 417s 417s 417s 417s 417s Target id: _model_site.cartn_xyz 417s Found explicit loop category alias: m for model_site 417s Target id: _diffrn_reflns.limit_max 417s Found explicit loop category alias: t for diffrn_reflns 417s Target id: _cell.reciprocal_angle_gamma 417s Found explicit loop category alias: c for cell 417s Target id: _model_site.radius_contact 417s Found explicit loop category alias: m for model_site 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_type 417s Target id: _cell.reciprocal_vector_c 417s Found explicit loop category alias: c for cell 417s Target id: _cell.volume 417s Found explicit loop category alias: c for cell 417s Target id: _atom_type.number_in_cell 417s Found explicit loop category alias: t for atom_type 417s Target id: _reflns.limit_min 417s Found explicit loop category alias: t for reflns 417s Target id: _refln.sin_theta_over_lambda 417s Found explicit loop category alias: r for refln 417s Target id: _cell.reciprocal_length_b 417s Target id: _exptl_crystal.f_000 417s Target id: _geom_angle.value 417s Found explicit loop category alias: a for geom_angle 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _space_group.multiplicity 417s Target id: _refln.f_calc 417s Target id: _diffrn_orient_matrix.ubij 417s Found explicit loop category alias: o for diffrn_orient_matrix 417s Target id: _space_group_symop.t 417s Target id: _space_group_symop.id 417s Target id: _geom_hbond.distance_dh 417s Found explicit loop category alias: g for geom_hbond 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _cell.convert_uiso_to_uij 417s Found explicit loop category alias: c for cell 417s Target id: _diffrn_reflns.limit_min 417s Found explicit loop category alias: t for diffrn_reflns 417s Target id: _refine_diff.density_rms 417s Target id: _refine_ls.r_factor_all 417s Target id: geom_angle 417s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 417s dmin = ciffile['_geom.bond_distance_min'] 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range1 = range(len(ciffile[__pycitems[0]])) 417s for i in __loop_range1: 417s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range2 = range(len(ciffile[__pycitems[0]])) 417s for j in __loop_range2: 417s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 417s continue 417s 417s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 417s 417s d1 = numpy.linalg.norm( v1) 417s 417s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 417s continue 417s 417s 417s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 417s 417s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 417s print('names in cat = %s' % repr(__pyallitems)) 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('names in cat -> %s' % repr(__pycitems)) 417s if len(__pycitems)==0: 417s __pydummy = ciffile['_model_site.label'] 417s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 417s print('After category creation, names in cat ->' + repr(__pycitems)) 417s 417s __loop_range3 = range(len(ciffile[__pycitems[0]])) 417s __loop_range3 = [a for a in __loop_range3 if a > j] 417s for k in __loop_range3: 417s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 417s continue 417s 417s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 417s 417s d2 = numpy.linalg.norm( v2) 417s 417s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 417s continue 417s 417s 417s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 417s 417s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 417s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 417s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 417s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 417s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 417s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 417s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 417s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 417s 417s 417s 417s 417s 417s 417s 417s 417s Target id: geom_torsion 417s Syntax error at position 1410, line 28057 token =, value = 417s Surrounding text: .atom_site_label_1 = m1.label 417s .atom_site_label_2 *= m2.label 417s .atom_site_label_3 = m3.label 417s 417s Syntax error in method for geom_torsion; leaving as is 417s ("", 'SyntaxError()') 417s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 417s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 417s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 417s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 417s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 417s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 417s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 417s tok = call_errorfunc(self.errorfunc, errtoken, self) 417s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 417s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 417s r = errorfunc(token) 417s ^^^^^^^^^^^^^^^^ 417s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 417s raise SyntaxError 417s None 417s Target id: _geom_contact.distance 417s Found explicit loop category alias: c for geom_contact 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _atom_site.tensor_beta 417s Found explicit loop category alias: a for atom_site 417s Target id: _atom_site_aniso.type_symbol 417s Target id: _refln.f_squared_meas 417s Target id: _reflns.limit_max 417s Found explicit loop category alias: t for reflns 417s Target id: _atom_site.fract_xyz 417s Found explicit loop category alias: a for atom_site 417s Target id: _atom_sites_cartn_transform.mat_21 417s Target id: _cell.atomic_mass 417s Target id: _cell.reciprocal_angle_alpha 417s Found explicit loop category alias: c for cell 417s Target id: _exptl_crystal.density_diffrn 417s Target id: _model_site.type_symbol 417s Target id: _exptl_crystal_face.hkl 417s Found explicit loop category alias: f for exptl_crystal_face 417s Target id: _cell.reciprocal_vector_b 417s Found explicit loop category alias: c for cell 417s Target id: _refln.d_spacing 417s Target id: _atom_site.type_symbol 417s Target id: _atom_sites_cartn_transform.mat_23 417s Target id: _model_site.fract_xyz 417s Found explicit loop category alias: m for model_site 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _cell.vector_c 417s Target id: _refln.f_complex 417s Found explicit loop category alias: r for refln 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_type_scat 417s Target id: _atom_site_aniso.matrix_u 417s Found explicit loop category alias: a for atom_site_aniso 417s Target id: _cell.reciprocal_length_a 417s Target id: _geom_hbond.angle_dha 417s Found explicit loop category alias: a for geom_hbond 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _atom_type_scat.dispersion 417s Found explicit loop category alias: s for atom_type_scat 417s Target id: _model_site.adp_eigen_system 417s Target id: _display_colour.rgb 417s Found explicit loop category alias: c for display_colour 417s Target id: _geom_hbond.distance_ha 417s Found explicit loop category alias: g for geom_hbond 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_site 417s Target id: _refine_diff.density_max 417s Target id: _atom_sites_cartn_transform.mat_12 417s Target id: _model_site.radius_bond 417s Found explicit loop category alias: m for model_site 417s Found category used as item tag: subscribing 417s Set sub_subject to atom_type 417s Target id: _refln.f_squared_calc 417s Target id: _cell.orthogonal_matrix 417s Found explicit loop category alias: c for cell 417s Target id: _space_group_symop.seitz_matrix 417s Target id: _atom_sites_cartn_transform.mat_13 417s Target id: _atom_sites_cartn_transform.mat_33 417s Target id: _atom_sites_fract_transform.matrix 417s Found explicit loop category alias: a for atom_sites_fract_transform 417s Target id: _atom_site_aniso.matrix_b 417s Found explicit loop category alias: a for atom_site_aniso 417s Target id: _cell.reciprocal_orthogonal_matrix 417s Target id: _space_group_symop.rt 417s Target id: _refln.form_factor_table 417s Found explicit loop category alias: r for refln 417s Target id: _cell.reciprocal_angle_beta 417s Found explicit loop category alias: c for cell 417s Target id: _refln.a_calc 417s Target id: _atom_type_scat.hi_ang_fox_coeffs 417s Found explicit loop category alias: t for atom_type_scat 417s Target id: _space_group_symop.r 417s Target id: _refln.b_calc 417s Target id: _atom_type_scat.dispersion_real 417s Found explicit loop category alias: q for atom_type_scat 417s 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 }"] 417s 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 }"] 417s 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 }"] 417s 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 }'] 417s 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 }'] 417s 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 }"] 417s 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 }'] 417s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 417s def AtomType (s,ciffile): 417s m = len( s) 417s n = 1 417s 417s if m>1 and s[1] not in '0123456789': 417s n = 2 417s 417s 417s if m>2 and s[2] in '+-': 417s n = 3 417s 417s 417s if m>3 and s[3] in '+-': 417s n = 4 417s 417s 417s AtomType = s[0:n] 417s 417s 417s return AtomType 417s 418s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 418s def SymKey (s,ciffile): 418s if s=='.': 418s n = 1 418s 418s else: 418s n = int( s[0]) 418s 418s SymKey = n 418s 418s 418s return SymKey 418s 418s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 418s def SymLat (s,ciffile): 418s if s[0]==' ': 418s v = StarList([5,5,5]) 418s 418s else: 418s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 418s 418s SymLat = numpy.subtract(v,5) 418s 418s 418s return SymLat 418s 418s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 418s def SeitzFromJones (j,ciffile): 418s joneschrs = "123456xyz/,+- " 418s 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') 418s 418s axis = 0 418s 418s sign = 1 418s 418s inum = 0 418s 418s for i in range(0,numpy.subtract(len( j),1)+1,1): 418s c = j[i] 418s if c not in joneschrs: 418s print( 'illegal char in symmetry xyz') 418s 418s 418s if c==' ': 418s continue 418s 418s 418s if c==',': 418s axis = drel_runtime.aug_add(axis,1) 418s inum = 0 418s 418s sign = 1 418s 418s 418s elif c=='+': 418s sign = drel_runtime.drel_dot(+1,1) 418s 418s elif c=='-': 418s sign = drel_runtime.drel_dot(-1,1) 418s 418s elif c=='x': 418s s[axis,0] = sign 418s 418s elif c=='y': 418s s[axis,1] = sign 418s 418s elif c=='z': 418s s[axis,2] = sign 418s 418s else: 418s if inum==0: 418s m = int( c) 418s 418s if inum==1 and c!='/': 418s print( 'illegal num in symmetry xyz') 418s 418s 418s if inum==2: 418s n = int( c) 418s if n==5: 418s print( 'illegal translation in symmetry xyz') 418s 418s 418s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 418s 418s sign = 1 418s 418s 418s 418s inum = drel_runtime.aug_add(inum,1) 418s 418s 418s 418s 418s 418s SeitzFromJones = s 418s 418s 418s return SeitzFromJones 418s 418s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 418s def Closest (v,w,ciffile): 418s d = numpy.subtract(v,w) 418s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 418s 418s Closest = list( [drel_runtime.drel_add(v,t),t]) 418s 418s 418s return Closest 418s 418s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 418s def Symop (n,t,ciffile): 418s d = drel_runtime.drel_add(t,5) 418s 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])) 418s 418s 418s return Symop 418s 418s Set sub_subject to space_group_symop 418s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 418s def SymEquiv (c,x,ciffile): 418s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 418s 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)) 418s 418s 418s return SymEquiv 418s 418s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 418s All recursive calls will set allow_defaults to False 418s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 418s Aliases for _model_site.adp_eigen_system: [] 418s Executing function for _model_site.adp_eigen_system: 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 418s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 418s Executing function for _model_site.adp_matrix_beta: 418s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 418s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 418s Function passed variables 'o1' '1_555' 418s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 418s _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'] 418s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 418s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 418s Executing function for _space_group_symop.id: 418s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 418s Function passed variables 0 418s Function passed variables 1 418s Function passed variables 2 418s Function passed variables 3 418s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 418s _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'] 418s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 418s 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']} 418s Set _space_group_symop.id to derived value [1, 2, 3, 4] 418s Test key is [1, 2, 3, 4] 418s Getting packet for key 1 418s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 418s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 418s Keyed packet: ['+x,+y,+z', 1] 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 418s Aliases for _space_group_symop.R: [] 418s Executing function for _space_group_symop.R: 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 418s Aliases for _space_group_symop.seitz_matrix: [] 418s Executing function for _space_group_symop.seitz_matrix: 418s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 418s Function passed variables '+x,+y,+z' 418s Multiply 1 and 1 418s Multiply 1 and 1 418s Multiply 1 and 1 418s Function passed variables '1/2-x,1/2+y,-z' 418s Multiply 1 and 1 418s Multiply -1 and 1 418s Multiply 1 and 1 418s Multiply 1 and 1 418s Multiply -1 and 1 418s Function passed variables '-x,-y,-z' 418s Multiply -1 and 1 418s Multiply -1 and 1 418s Multiply -1 and 1 418s Function passed variables '1/2+x,1/2-y,+z' 418s Multiply 1 and 1 418s Multiply 1 and 1 418s Multiply 1 and 1 418s Multiply -1 and 1 418s Multiply 1 and 1 418s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 418s _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'] 418s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 418s 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']} 418s 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]]] 418s 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]] 418s 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]] 418s 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]] 418s 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]] 418s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 418s _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'] 418s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s 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']} 418s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 418s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 418s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 418s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 418s [0., 1., 0., 0.], 418s [0., 0., 1., 0.], 418s [0., 0., 0., 1.]]), array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]])] 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 418s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 418s Executing function for _atom_site.tensor_beta: 418s _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)'] 418s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 418s Function passed variables 'o1' 'uani' 0.035 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 418s Aliases for _atom_site_aniso.matrix_u: [] 418s Executing function for _atom_site_aniso.matrix_u: 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 418s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 418s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 418s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 418s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 418s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 418s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 418s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 418s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 418s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 418s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_22', '_atom_site_aniso.label'] 418s _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)'] 418s _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]]] 418s 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']} 418s 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]]] 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 418s Aliases for _cell.convert_uij_to_betaij: [] 418s Executing function for _cell.convert_uij_to_betaij: 418s Multiply 1.4142 and 3.141592653589793 418s 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'] 418s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 418s Executing function for _cell.reciprocal_length_a: 418s 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'] 418s Aliases for _cell.reciprocal_vector_a: [] 418s Executing function for _cell.reciprocal_vector_a: 418s 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'] 418s Aliases for _cell.vector_b: [] 418s Executing function for _cell.vector_b: 418s 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'] 418s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 418s Executing function for _cell.orthogonal_matrix: 418s _cell.length_a: is_value False provide_value True value '11.520(12)' 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s Multiply 11.52 and 0.9998942911478927 418s 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'] 418s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 418s Executing function for _cell.reciprocal_angle_gamma: 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s Multiply 6.123233995736766e-17 and -0.014539825647274367 418s _cell.angle_gamma: is_value False provide_value True value '90.00000' 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s Multiply 1.0 and 0.9998942911478927 418s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 418s Multiply 11.518782234023725 and 1.0 418s _cell.length_a: is_value False provide_value True value '11.520(12)' 418s Multiply -1 and 11.52 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s Multiply -11.52 and 0.9998942911478927 418s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 418s Multiply -11.518782234023725 and -1.6081226496766364e-16 418s _cell.length_b: is_value False provide_value True value '11.210(11)' 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s Multiply 11.21 and 1.0 418s _cell.length_a: is_value False provide_value True value '11.520(12)' 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s Multiply 11.52 and -0.014539825647274367 418s _cell.length_b: is_value False provide_value True value '11.210(11)' 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s Multiply 11.21 and 6.123233995736766e-17 418s _cell.length_c: is_value False provide_value True value '4.920(5)' 418s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 418s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 418s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 418s 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'] 418s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 418s Executing function for _cell.vector_c: 418s _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]] 418s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 418s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 418s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 418s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 418s _cell.volume: is_value False provide_value True value '635.3' 418s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 418s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 418s 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'] 418s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 418s Executing function for _cell.reciprocal_length_b: 418s 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'] 418s Aliases for _cell.reciprocal_vector_b: [] 418s Executing function for _cell.reciprocal_vector_b: 418s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 418s 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'] 418s Aliases for _cell.vector_a: [] 418s Executing function for _cell.vector_a: 418s _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]] 418s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 418s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 418s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 418s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 418s _cell.volume: is_value False provide_value True value '635.3' 418s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 418s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 418s 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'] 418s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 418s Executing function for _cell.reciprocal_length_c: 418s 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'] 418s Aliases for _cell.reciprocal_vector_c: [] 418s Executing function for _cell.reciprocal_vector_c: 418s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 418s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 418s _cell.volume: is_value False provide_value True value '635.3' 418s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 418s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 418s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 418s [0. , 0.08920574, 0. ], 418s [0. , 0. , 0.20327278]]) 418s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Multiply matrix([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 418s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 418s [-0.00317061, 0.01307879, -0.00277429], 418s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'o2' 'uiso' 0.033 None 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 418s Aliases for _cell.convert_uiso_to_uij: [] 418s Executing function for _cell.convert_uiso_to_uij: 418s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 418s 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'] 418s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 418s Executing function for _cell.reciprocal_angle_beta: 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s _cell.angle_gamma: is_value False provide_value True value '90.00000' 418s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s _cell.angle_gamma: is_value False provide_value True value '90.00000' 418s Multiply 1.0 and 1.0 418s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 418s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 418s 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'] 418s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 418s Executing function for _cell.reciprocal_angle_alpha: 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s _cell.angle_gamma: is_value False provide_value True value '90.00000' 418s Multiply -0.014539825647274367 and 6.123233995736766e-17 418s _cell.angle_alpha: is_value False provide_value True value '90.00000' 418s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 418s _cell.angle_gamma: is_value False provide_value True value '90.00000' 418s Multiply 0.9998942911478927 and 1.0 418s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 418s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 418s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 418s 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]] 418s 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]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 418s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 418s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 418s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 418s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 418s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'o3' 'uani' 0.043 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 418s [-0.003, 0.033, -0.007], 418s [ 0.018, -0.007, 0.064]]) 418s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 418s [-0.00118898, 0.01307879, -0.00277429], 418s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c1' 'uani' 0.029 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 418s [ 0. , 0.036, -0.004], 418s [ 0.005, -0.004, 0.023]]) 418s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 418s [ 0. , 0.01426777, -0.00158531], 418s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c2' 'uani' 0.031 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 418s [ 0.003, 0.032, -0.007], 418s [ 0.003, -0.007, 0.035]]) 418s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 418s [ 0.00118898, 0.01268246, -0.00277429], 418s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c3' 'uani' 0.04 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 418s [ 0.011, 0.041, -0.01 ], 418s [ 0.003, -0.01 , 0.035]]) 418s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 418s [ 0.0043596 , 0.0162494 , -0.00396327], 418s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c4' 'uani' 0.045 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 418s [ 0.014, 0.034, -0.01 ], 418s [-0.006, -0.01 , 0.045]]) 418s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 418s [ 0.00554858, 0.01347511, -0.00396327], 418s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c5' 'uani' 0.045 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 418s [ 0.011, 0.042, -0.01 ], 418s [-0.002, -0.01 , 0.035]]) 418s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 418s [ 0.0043596 , 0.01664573, -0.00396327], 418s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c6' 'uani' 0.038 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 418s [ 0.003, 0.026, -0.005], 418s [-0.002, -0.005, 0.044]]) 418s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 418s [ 0.00118898, 0.0103045 , -0.00198163], 418s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Function passed variables 'c7' 'uani' 0.029 None 418s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 418s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 418s _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)'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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]]] 418s _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, 0.9031085251616511]] 418s Multiply array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 418s [ 0.005, 0.028, -0.002], 418s [ 0.006, -0.002, 0.031]]) 418s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 418s [ 0.00198163, 0.01109715, -0.00079265], 418s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 418s [0. , 0.39632687, 0. ], 418s [0. , 0. , 0.90310853]]) 418s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 418s _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)'] 418s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 418s 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']} 418s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 418s _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'] 418s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 418s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 418s [-0.00122291, 0.00518347, -0.00250548], 418s [ 0.00592163, -0.00250548, 0.03507102]])] 418s Multiply array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 418s [-0.00122291, 0.00518347, -0.00250548], 418s [ 0.00592163, -0.00250548, 0.03507102]]) 418s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 418s Aliases for _space_group_symop.RT: [] 418s Executing function for _space_group_symop.RT: 418s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s Function passed variables array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]) 418s Function passed variables array([[-1., 0., 0.], 418s [ 0., 1., 0.], 418s [ 0., 0., -1.]]) 418s Function passed variables array([[-1., 0., 0.], 418s [ 0., -1., 0.], 418s [ 0., 0., -1.]]) 418s Function passed variables array([[ 1., 0., 0.], 418s [ 0., -1., 0.], 418s [ 0., 0., 1.]]) 418s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 418s _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'] 418s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s 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']} 418s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 418s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 418s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 418s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 418s [0., 1., 0., 0.], 418s [0., 0., 1., 0.], 418s [0., 0., 0., 1.]]), array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]), array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]])] 418s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 418s [-0.00122291, 0.00518347, -0.00250548], 418s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]) 418s Function passed variables 'o2' '1_555' 418s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 418s _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'] 418s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 418s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 418s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 418s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 418s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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)'] 418s _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]]] 418s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 418s [-0.008, 0.031, -0.01 ], 418s [ 0.015, -0.01 , 0.04 ]])] 418s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 418s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 418s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 418s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 418s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 418s [0., 1., 0., 0.], 418s [0., 0., 1., 0.], 418s [0., 0., 0., 1.]]), array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]), array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]])] 418s Multiply array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 418s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 418s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 418s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 418s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 418s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 418s [0., 1., 0.], 418s [0., 0., 1.]]) 418s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 418s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 418s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 419s 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']}. 419s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 419s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 419s _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]] 419s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 419s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 419s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 419s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 419s [-0.01370887, 0.05810675, -0.02808647], 419s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 419s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 419s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 419s Multiply 2 and 9.869604401089358 419s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 419s _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]] 419s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 419s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 419s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 419s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 419s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 419s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 419s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 419s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 419s Multiply 2 and 9.869604401089358 419s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 419s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 419s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 419s 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']} 419s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 419s adp eigensystem is: [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 419s CIF_CORE3.0.06 is a DDLm dictionary 419s Import mode All applied to following frames 419s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 419s TEMPL_ATTR1.4.08 is a DDLm dictionary 419s Import mode All applied to following frames 419s [] 419s Loopable cats:[] 419s Expansion list:{} 419s Expansion cat/obj values: {} 419s Keys for categories{} 419s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 419s COM_VAL1.4.05 is a DDLm dictionary 419s Import mode All applied to following frames 419s [] 419s Loopable cats:[] 419s Expansion list:{} 419s Expansion cat/obj values: {} 419s Keys for categories{} 419s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 419s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 419s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 419s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 419s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 419s Doing full dictionary initialisation 419s Target id: _cell.convert_uij_to_betaij 419s Found explicit loop category alias: c for cell 419s Target id: _cell.vector_b 419s Target id: _cell.reciprocal_metric_tensor 419s Found explicit loop category alias: c for cell 419s Target id: _geom_bond.distance 419s Found explicit loop category alias: b for geom_bond 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_site 419s Target id: _refln.intensity_calc 419s Target id: _space_group.crystal_system 419s Target id: _cell.reciprocal_vector_a 419s Found explicit loop category alias: c for cell 419s Target id: model_site 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_type 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_type 419s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 419s atomlist = list() 419s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_atom_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range1 = range(len(ciffile[__pycitems[0]])) 419s for __pi1 in __loop_range1: 419s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 419s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 419s 419s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 419s 419s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 419s 419s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 419s 419s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 419s 419s 419s molelist = list() 419s dmin = ciffile['_geom.bond_distance_min'] 419s m = 0 419s n = 0 419s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 419s if m1!=0: 419s continue 419s 419s m = drel_runtime.aug_add(m,1) 419s 419s n = drel_runtime.aug_add(n,1) 419s 419s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 419s 419s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 419s 419s while True: 419s connect = "no" 419s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 419s if m2!=m: 419s continue 419s 419s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 419s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 419s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_space_group_symop.id'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range2 = range(len(ciffile[__pycitems[0]])) 419s for ns in __loop_range2: 419s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 419s bxyz,tran = Closest( axyz,a2,ciffile) 419s 419s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 419s 419s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 419s 419s if d>dmin and d %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_atom_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range1 = range(len(ciffile[__pycitems[0]])) 419s for __pi1 in __loop_range1: 419s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 419s if type not in typelist: 419s typelist = drel_runtime.aug_append(typelist,type) 419s 419s 419s 419s for type in copy(typelist): 419s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 419s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 419s 419s 419s 419s Target id: _refln.a_meas 419s Target id: _refine_ls.f_calc_precision 419s Target id: _atom_site.site_symmetry_multiplicity 419s Found explicit loop category alias: a for atom_site 419s Target id: _cell.metric_tensor 419s Found explicit loop category alias: c for cell 419s Target id: _atom_type_scat.dispersion_imag 419s Found explicit loop category alias: q for atom_type_scat 419s Target id: _diffrn_reflns_transf_matrix.tij 419s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 419s Target id: _diffrn_orient_refln.hkl 419s Found explicit loop category alias: a for diffrn_orient_refln 419s Target id: geom_contact 419s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range1 = range(len(ciffile[__pycitems[0]])) 419s for __pi1 in __loop_range1: 419s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 419s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 419s 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range2 = range(len(ciffile[__pycitems[0]])) 419s for __pi2 in __loop_range2: 419s if ciffile["_model_site.symop"][__pi2]!='1_555': 419s continue 419s 419s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 419s 419s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 419s 419s label = ciffile["_model_site.label"][__pi2] 419s 419s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_space_group_symop.id'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range3 = range(len(ciffile[__pycitems[0]])) 419s for ns in __loop_range3: 419s 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]) 419s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 419s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 419s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 419s tran = list( StarList([i,j,k])) 419s bxyz = drel_runtime.drel_add(axyz,tran) 419s 419s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 419s 419s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 419s 419s if dradc: 419s continue 419s 419s 419s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 419s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 419s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 419s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 419s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 419s 419s 419s 419s 419s 419s 419s 419s 419s 419s 419s 419s 419s Target id: _diffrn_standard_refln.hkl 419s Found explicit loop category alias: d for diffrn_standard_refln 419s Target id: _cell.vector_a 419s Target id: _refln.f_meas_su 419s Target id: _atom_sites_cartn_transform.mat_11 419s Target id: _refln.phase_calc 419s Target id: _refln.b_meas 419s Target id: geom_bond 419s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 419s dmin = ciffile['_geom.bond_distance_min'] 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range1 = range(len(ciffile[__pycitems[0]])) 419s for i in __loop_range1: 419s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range2 = range(len(ciffile[__pycitems[0]])) 419s for j in __loop_range2: 419s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 419s continue 419s 419s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 419s 419s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 419s continue 419s 419s 419s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 419s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 419s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 419s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 419s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 419s 419s 419s 419s 419s 419s 419s Target id: _model_site.cartn_xyz 419s Found explicit loop category alias: m for model_site 419s Target id: _diffrn_reflns.limit_max 419s Found explicit loop category alias: t for diffrn_reflns 419s Target id: _cell.reciprocal_angle_gamma 419s Found explicit loop category alias: c for cell 419s Target id: _model_site.radius_contact 419s Found explicit loop category alias: m for model_site 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_type 419s Target id: _cell.reciprocal_vector_c 419s Found explicit loop category alias: c for cell 419s Target id: _cell.volume 419s Found explicit loop category alias: c for cell 419s Target id: _atom_type.number_in_cell 419s Found explicit loop category alias: t for atom_type 419s Target id: _reflns.limit_min 419s Found explicit loop category alias: t for reflns 419s Target id: _refln.sin_theta_over_lambda 419s Found explicit loop category alias: r for refln 419s Target id: _cell.reciprocal_length_b 419s Target id: _exptl_crystal.f_000 419s Target id: _geom_angle.value 419s Found explicit loop category alias: a for geom_angle 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_site 419s Target id: _space_group.multiplicity 419s Target id: _refln.f_calc 419s Target id: _diffrn_orient_matrix.ubij 419s Found explicit loop category alias: o for diffrn_orient_matrix 419s Target id: _space_group_symop.t 419s Target id: _space_group_symop.id 419s Target id: _geom_hbond.distance_dh 419s Found explicit loop category alias: g for geom_hbond 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_site 419s Found category used as item tag: subscribing 419s Set sub_subject to atom_site 419s Target id: _cell.convert_uiso_to_uij 419s Found explicit loop category alias: c for cell 419s Target id: _diffrn_reflns.limit_min 419s Found explicit loop category alias: t for diffrn_reflns 419s Target id: _refine_diff.density_rms 419s Target id: _refine_ls.r_factor_all 419s Target id: geom_angle 419s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 419s dmin = ciffile['_geom.bond_distance_min'] 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range1 = range(len(ciffile[__pycitems[0]])) 419s for i in __loop_range1: 419s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range2 = range(len(ciffile[__pycitems[0]])) 419s for j in __loop_range2: 419s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 419s continue 419s 419s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 419s 419s d1 = numpy.linalg.norm( v1) 419s 419s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 419s continue 419s 419s 419s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 419s 419s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 419s print('names in cat = %s' % repr(__pyallitems)) 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('names in cat -> %s' % repr(__pycitems)) 419s if len(__pycitems)==0: 419s __pydummy = ciffile['_model_site.label'] 419s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 419s print('After category creation, names in cat ->' + repr(__pycitems)) 419s 419s __loop_range3 = range(len(ciffile[__pycitems[0]])) 419s __loop_range3 = [a for a in __loop_range3 if a > j] 419s for k in __loop_range3: 419s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 419s continue 419s 419s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 419s 419s d2 = numpy.linalg.norm( v2) 419s 419s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 419s continue 419s 419s 419s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 419s 419s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 419s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 419s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 419s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 419s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 419s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 419s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 419s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 419s 419s 419s 419s 419s 419s 419s 420s 420s Target id: geom_torsion 420s Syntax error at position 1410, line 34111 token =, value = 420s Surrounding text: .atom_site_label_1 = m1.label 420s .atom_site_label_2 *= m2.label 420s .atom_site_label_3 = m3.label 420s 420s Syntax error in method for geom_torsion; leaving as is 420s ("", 'SyntaxError()') 420s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 420s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 420s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 420s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 420s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 420s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 420s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 420s tok = call_errorfunc(self.errorfunc, errtoken, self) 420s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 420s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 420s r = errorfunc(token) 420s ^^^^^^^^^^^^^^^^ 420s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 420s raise SyntaxError 420s None 420s Target id: _geom_contact.distance 420s Found explicit loop category alias: c for geom_contact 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_site 420s Target id: _atom_site.tensor_beta 420s Found explicit loop category alias: a for atom_site 420s Target id: _atom_site_aniso.type_symbol 420s Target id: _refln.f_squared_meas 420s Target id: _reflns.limit_max 420s Found explicit loop category alias: t for reflns 420s Target id: _atom_site.fract_xyz 420s Found explicit loop category alias: a for atom_site 420s Target id: _atom_sites_cartn_transform.mat_21 420s Target id: _cell.atomic_mass 420s Target id: _cell.reciprocal_angle_alpha 420s Found explicit loop category alias: c for cell 420s Target id: _exptl_crystal.density_diffrn 420s Target id: _model_site.type_symbol 420s Target id: _exptl_crystal_face.hkl 420s Found explicit loop category alias: f for exptl_crystal_face 420s Target id: _cell.reciprocal_vector_b 420s Found explicit loop category alias: c for cell 420s Target id: _refln.d_spacing 420s Target id: _atom_site.type_symbol 420s Target id: _atom_sites_cartn_transform.mat_23 420s Target id: _model_site.fract_xyz 420s Found explicit loop category alias: m for model_site 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_site 420s Target id: _cell.vector_c 420s Target id: _refln.f_complex 420s Found explicit loop category alias: r for refln 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_type_scat 420s Target id: _atom_site_aniso.matrix_u 420s Found explicit loop category alias: a for atom_site_aniso 420s Target id: _cell.reciprocal_length_a 420s Target id: _geom_hbond.angle_dha 420s Found explicit loop category alias: a for geom_hbond 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_site 420s Target id: _atom_type_scat.dispersion 420s Found explicit loop category alias: s for atom_type_scat 420s Target id: _model_site.adp_eigen_system 420s Target id: _display_colour.rgb 420s Found explicit loop category alias: c for display_colour 420s Target id: _geom_hbond.distance_ha 420s Found explicit loop category alias: g for geom_hbond 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_site 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_site 420s Target id: _refine_diff.density_max 420s Target id: _atom_sites_cartn_transform.mat_12 420s Target id: _model_site.radius_bond 420s Found explicit loop category alias: m for model_site 420s Found category used as item tag: subscribing 420s Set sub_subject to atom_type 420s Target id: _refln.f_squared_calc 420s Target id: _cell.orthogonal_matrix 420s Found explicit loop category alias: c for cell 420s Target id: _space_group_symop.seitz_matrix 420s Target id: _atom_sites_cartn_transform.mat_13 420s Target id: _atom_sites_cartn_transform.mat_33 420s Target id: _atom_sites_fract_transform.matrix 420s Found explicit loop category alias: a for atom_sites_fract_transform 420s Target id: _atom_site_aniso.matrix_b 420s Found explicit loop category alias: a for atom_site_aniso 420s Target id: _cell.reciprocal_orthogonal_matrix 420s Target id: _space_group_symop.rt 420s Target id: _refln.form_factor_table 420s Found explicit loop category alias: r for refln 420s Target id: _cell.reciprocal_angle_beta 420s Found explicit loop category alias: c for cell 420s Target id: _refln.a_calc 420s Target id: _atom_type_scat.hi_ang_fox_coeffs 420s Found explicit loop category alias: t for atom_type_scat 420s Target id: _space_group_symop.r 420s Target id: _refln.b_calc 420s Target id: _atom_type_scat.dispersion_real 420s Found explicit loop category alias: q for atom_type_scat 420s 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 }"] 420s 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 }"] 420s 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 }"] 420s 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 }'] 420s 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 }'] 420s 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 }"] 420s 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 }'] 420s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 420s def AtomType (s,ciffile): 420s m = len( s) 420s n = 1 420s 420s if m>1 and s[1] not in '0123456789': 420s n = 2 420s 420s 420s if m>2 and s[2] in '+-': 420s n = 3 420s 420s 420s if m>3 and s[3] in '+-': 420s n = 4 420s 420s 420s AtomType = s[0:n] 420s 420s 420s return AtomType 420s 420s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods). 420s def SymKey (s,ciffile): 420s if s=='.': 420s n = 1 420s 420s else: 420s n = int( s[0]) 420s 420s SymKey = n 420s 420s 420s return SymKey 420s 420s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 420s def SymLat (s,ciffile): 420s if s[0]==' ': 420s v = StarList([5,5,5]) 420s 420s else: 420s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 420s 420s SymLat = numpy.subtract(v,5) 420s 420s 420s return SymLat 420s 420s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 420s def SeitzFromJones (j,ciffile): 420s joneschrs = "123456xyz/,+- " 420s 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') 420s 420s axis = 0 420s 420s sign = 1 420s 420s inum = 0 420s 420s for i in range(0,numpy.subtract(len( j),1)+1,1): 420s c = j[i] 420s if c not in joneschrs: 420s print( 'illegal char in symmetry xyz') 420s 420s 420s if c==' ': 420s continue 420s 420s 420s if c==',': 420s axis = drel_runtime.aug_add(axis,1) 420s inum = 0 420s 420s sign = 1 420s 420s 420s elif c=='+': 420s sign = drel_runtime.drel_dot(+1,1) 420s 420s elif c=='-': 420s sign = drel_runtime.drel_dot(-1,1) 420s 420s elif c=='x': 420s s[axis,0] = sign 420s 420s elif c=='y': 420s s[axis,1] = sign 420s 420s elif c=='z': 420s s[axis,2] = sign 420s 420s else: 420s if inum==0: 420s m = int( c) 420s 420s if inum==1 and c!='/': 420s print( 'illegal num in symmetry xyz') 420s 420s 420s if inum==2: 420s n = int( c) 420s if n==5: 420s print( 'illegal translation in symmetry xyz') 420s 420s 420s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 420s 420s sign = 1 420s 420s 420s 420s inum = drel_runtime.aug_add(inum,1) 420s 420s 420s 420s 420s 420s SeitzFromJones = s 420s 420s 420s return SeitzFromJones 420s 420s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 420s def Closest (v,w,ciffile): 420s d = numpy.subtract(v,w) 420s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 420s 420s Closest = list( [drel_runtime.drel_add(v,t),t]) 420s 420s 420s return Closest 420s 420s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 420s def Symop (n,t,ciffile): 420s d = drel_runtime.drel_add(t,5) 420s 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])) 420s 420s 420s return Symop 420s 420s Set sub_subject to space_group_symop 420s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 420s def SymEquiv (c,x,ciffile): 420s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 420s 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)) 420s 420s 420s return SymEquiv 420s 420s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 420s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 420s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 420s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 420s Keyed packet: ['O', '0', '15.999', '12'] 420s All recursive calls will set allow_defaults to False 420s Recursion watch: call stack: ['_atom_type_scat.symbol'] 420s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 420s **Tried pullbacks, obtained for atom_type_scat {} 420s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 420s All recursive calls will set allow_defaults to True 420s Recursion watch: call stack: ['_atom_type_scat.symbol'] 420s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 420s **Tried pullbacks, obtained for atom_type_scat {} 420s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 420s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 420s All recursive calls will set allow_defaults to False 420s Recursion watch: call stack: ['_atom_type_scat.symbol'] 420s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 420s **Tried pullbacks, obtained for atom_type_scat {} 420s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 420s CIF_CORE3.0.06 is a DDLm dictionary 420s Import mode All applied to following frames 423s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 423s TEMPL_ATTR1.4.08 is a DDLm dictionary 423s Import mode All applied to following frames 423s [] 423s Loopable cats:[] 423s Expansion list:{} 423s Expansion cat/obj values: {} 423s Keys for categories{} 423s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 423s COM_VAL1.4.05 is a DDLm dictionary 423s Import mode All applied to following frames 423s [] 423s Loopable cats:[] 423s Expansion list:{} 423s Expansion cat/obj values: {} 423s Keys for categories{} 423s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 423s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 423s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 423s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 423s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]}. 423s Doing full dictionary initialisation 423s Target id: _cell.convert_uij_to_betaij 423s Found explicit loop category alias: c for cell 423s Target id: _cell.vector_b 423s Target id: _cell.reciprocal_metric_tensor 423s Found explicit loop category alias: c for cell 423s Target id: _geom_bond.distance 423s Found explicit loop category alias: b for geom_bond 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _refln.intensity_calc 423s Target id: _space_group.crystal_system 423s Target id: _cell.reciprocal_vector_a 423s Found explicit loop category alias: c for cell 423s Target id: model_site 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_type 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_type 423s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 423s atomlist = list() 423s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_atom_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range1 = range(len(ciffile[__pycitems[0]])) 423s for __pi1 in __loop_range1: 423s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 423s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 423s 423s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 423s 423s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 423s 423s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 423s 423s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 423s 423s 423s molelist = list() 423s dmin = ciffile['_geom.bond_distance_min'] 423s m = 0 423s n = 0 423s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 423s if m1!=0: 423s continue 423s 423s m = drel_runtime.aug_add(m,1) 423s 423s n = drel_runtime.aug_add(n,1) 423s 423s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 423s 423s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 423s 423s while True: 423s connect = "no" 423s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 423s if m2!=m: 423s continue 423s 423s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 423s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 423s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_space_group_symop.id'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range2 = range(len(ciffile[__pycitems[0]])) 423s for ns in __loop_range2: 423s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 423s bxyz,tran = Closest( axyz,a2,ciffile) 423s 423s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 423s 423s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 423s 423s if d>dmin and d %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_atom_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range1 = range(len(ciffile[__pycitems[0]])) 423s for __pi1 in __loop_range1: 423s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 423s if type not in typelist: 423s typelist = drel_runtime.aug_append(typelist,type) 423s 423s 423s 423s for type in copy(typelist): 423s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 423s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 423s 423s 423s 423s Target id: _refln.a_meas 423s Target id: _refine_ls.f_calc_precision 423s Target id: _atom_site.site_symmetry_multiplicity 423s Found explicit loop category alias: a for atom_site 423s Target id: _cell.metric_tensor 423s Found explicit loop category alias: c for cell 423s Target id: _atom_type_scat.dispersion_imag 423s Found explicit loop category alias: q for atom_type_scat 423s Target id: _diffrn_reflns_transf_matrix.tij 423s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 423s Target id: _diffrn_orient_refln.hkl 423s Found explicit loop category alias: a for diffrn_orient_refln 423s Target id: geom_contact 423s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range1 = range(len(ciffile[__pycitems[0]])) 423s for __pi1 in __loop_range1: 423s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 423s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 423s 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range2 = range(len(ciffile[__pycitems[0]])) 423s for __pi2 in __loop_range2: 423s if ciffile["_model_site.symop"][__pi2]!='1_555': 423s continue 423s 423s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 423s 423s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 423s 423s label = ciffile["_model_site.label"][__pi2] 423s 423s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_space_group_symop.id'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range3 = range(len(ciffile[__pycitems[0]])) 423s for ns in __loop_range3: 423s 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]) 423s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 423s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 423s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 423s tran = list( StarList([i,j,k])) 423s bxyz = drel_runtime.drel_add(axyz,tran) 423s 423s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 423s 423s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 423s 423s if dradc: 423s continue 423s 423s 423s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 423s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 423s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 423s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 423s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 423s 423s 423s 423s 423s 423s 423s 423s 423s 423s 423s 423s 423s Target id: _diffrn_standard_refln.hkl 423s Found explicit loop category alias: d for diffrn_standard_refln 423s Target id: _cell.vector_a 423s Target id: _refln.f_meas_su 423s Target id: _atom_sites_cartn_transform.mat_11 423s Target id: _refln.phase_calc 423s Target id: _refln.b_meas 423s Target id: geom_bond 423s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 423s dmin = ciffile['_geom.bond_distance_min'] 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range1 = range(len(ciffile[__pycitems[0]])) 423s for i in __loop_range1: 423s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range2 = range(len(ciffile[__pycitems[0]])) 423s for j in __loop_range2: 423s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 423s continue 423s 423s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 423s 423s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 423s continue 423s 423s 423s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 423s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 423s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 423s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 423s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 423s 423s 423s 423s 423s 423s 423s Target id: _model_site.cartn_xyz 423s Found explicit loop category alias: m for model_site 423s Target id: _diffrn_reflns.limit_max 423s Found explicit loop category alias: t for diffrn_reflns 423s Target id: _cell.reciprocal_angle_gamma 423s Found explicit loop category alias: c for cell 423s Target id: _model_site.radius_contact 423s Found explicit loop category alias: m for model_site 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_type 423s Target id: _cell.reciprocal_vector_c 423s Found explicit loop category alias: c for cell 423s Target id: _cell.volume 423s Found explicit loop category alias: c for cell 423s Target id: _atom_type.number_in_cell 423s Found explicit loop category alias: t for atom_type 423s Target id: _reflns.limit_min 423s Found explicit loop category alias: t for reflns 423s Target id: _refln.sin_theta_over_lambda 423s Found explicit loop category alias: r for refln 423s Target id: _cell.reciprocal_length_b 423s Target id: _exptl_crystal.f_000 423s Target id: _geom_angle.value 423s Found explicit loop category alias: a for geom_angle 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _space_group.multiplicity 423s Target id: _refln.f_calc 423s Target id: _diffrn_orient_matrix.ubij 423s Found explicit loop category alias: o for diffrn_orient_matrix 423s Target id: _space_group_symop.t 423s Target id: _space_group_symop.id 423s Target id: _geom_hbond.distance_dh 423s Found explicit loop category alias: g for geom_hbond 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _cell.convert_uiso_to_uij 423s Found explicit loop category alias: c for cell 423s Target id: _diffrn_reflns.limit_min 423s Found explicit loop category alias: t for diffrn_reflns 423s Target id: _refine_diff.density_rms 423s Target id: _refine_ls.r_factor_all 423s Target id: geom_angle 423s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 423s dmin = ciffile['_geom.bond_distance_min'] 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range1 = range(len(ciffile[__pycitems[0]])) 423s for i in __loop_range1: 423s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range2 = range(len(ciffile[__pycitems[0]])) 423s for j in __loop_range2: 423s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 423s continue 423s 423s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 423s 423s d1 = numpy.linalg.norm( v1) 423s 423s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 423s continue 423s 423s 423s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 423s 423s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 423s print('names in cat = %s' % repr(__pyallitems)) 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('names in cat -> %s' % repr(__pycitems)) 423s if len(__pycitems)==0: 423s __pydummy = ciffile['_model_site.label'] 423s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 423s print('After category creation, names in cat ->' + repr(__pycitems)) 423s 423s __loop_range3 = range(len(ciffile[__pycitems[0]])) 423s __loop_range3 = [a for a in __loop_range3 if a > j] 423s for k in __loop_range3: 423s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 423s continue 423s 423s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 423s 423s d2 = numpy.linalg.norm( v2) 423s 423s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 423s continue 423s 423s 423s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 423s 423s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 423s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 423s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 423s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 423s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 423s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 423s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 423s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 423s 423s 423s 423s 423s 423s 423s 423s 423s Target id: geom_torsion 423s Syntax error at position 1410, line 40165 token =, value = 423s Surrounding text: .atom_site_label_1 = m1.label 423s .atom_site_label_2 *= m2.label 423s .atom_site_label_3 = m3.label 423s 423s Syntax error in method for geom_torsion; leaving as is 423s ("", 'SyntaxError()') 423s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 423s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 423s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 423s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 423s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 423s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 423s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 423s tok = call_errorfunc(self.errorfunc, errtoken, self) 423s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 423s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 423s r = errorfunc(token) 423s ^^^^^^^^^^^^^^^^ 423s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 423s raise SyntaxError 423s None 423s Target id: _geom_contact.distance 423s Found explicit loop category alias: c for geom_contact 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _atom_site.tensor_beta 423s Found explicit loop category alias: a for atom_site 423s Target id: _atom_site_aniso.type_symbol 423s Target id: _refln.f_squared_meas 423s Target id: _reflns.limit_max 423s Found explicit loop category alias: t for reflns 423s Target id: _atom_site.fract_xyz 423s Found explicit loop category alias: a for atom_site 423s Target id: _atom_sites_cartn_transform.mat_21 423s Target id: _cell.atomic_mass 423s Target id: _cell.reciprocal_angle_alpha 423s Found explicit loop category alias: c for cell 423s Target id: _exptl_crystal.density_diffrn 423s Target id: _model_site.type_symbol 423s Target id: _exptl_crystal_face.hkl 423s Found explicit loop category alias: f for exptl_crystal_face 423s Target id: _cell.reciprocal_vector_b 423s Found explicit loop category alias: c for cell 423s Target id: _refln.d_spacing 423s Target id: _atom_site.type_symbol 423s Target id: _atom_sites_cartn_transform.mat_23 423s Target id: _model_site.fract_xyz 423s Found explicit loop category alias: m for model_site 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _cell.vector_c 423s Target id: _refln.f_complex 423s Found explicit loop category alias: r for refln 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_type_scat 423s Target id: _atom_site_aniso.matrix_u 423s Found explicit loop category alias: a for atom_site_aniso 423s Target id: _cell.reciprocal_length_a 423s Target id: _geom_hbond.angle_dha 423s Found explicit loop category alias: a for geom_hbond 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _atom_type_scat.dispersion 423s Found explicit loop category alias: s for atom_type_scat 423s Target id: _model_site.adp_eigen_system 423s Target id: _display_colour.rgb 423s Found explicit loop category alias: c for display_colour 423s Target id: _geom_hbond.distance_ha 423s Found explicit loop category alias: g for geom_hbond 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_site 423s Target id: _refine_diff.density_max 423s Target id: _atom_sites_cartn_transform.mat_12 423s Target id: _model_site.radius_bond 423s Found explicit loop category alias: m for model_site 423s Found category used as item tag: subscribing 423s Set sub_subject to atom_type 423s Target id: _refln.f_squared_calc 423s Target id: _cell.orthogonal_matrix 423s Found explicit loop category alias: c for cell 423s Target id: _space_group_symop.seitz_matrix 423s Target id: _atom_sites_cartn_transform.mat_13 423s Target id: _atom_sites_cartn_transform.mat_33 423s Target id: _atom_sites_fract_transform.matrix 423s Found explicit loop category alias: a for atom_sites_fract_transform 423s Target id: _atom_site_aniso.matrix_b 423s Found explicit loop category alias: a for atom_site_aniso 423s Target id: _cell.reciprocal_orthogonal_matrix 423s Target id: _space_group_symop.rt 423s Target id: _refln.form_factor_table 423s Found explicit loop category alias: r for refln 423s Target id: _cell.reciprocal_angle_beta 423s Found explicit loop category alias: c for cell 423s Target id: _refln.a_calc 423s Target id: _atom_type_scat.hi_ang_fox_coeffs 423s Found explicit loop category alias: t for atom_type_scat 423s Target id: _space_group_symop.r 423s Target id: _refln.b_calc 423s Target id: _atom_type_scat.dispersion_real 423s Found explicit loop category alias: q for atom_type_scat 423s 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 }"] 423s 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 }"] 423s 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 }"] 423s 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 }'] 423s 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 }'] 423s 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 }"] 423s 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 }'] 423s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 423s def AtomType (s,ciffile): 423s m = len( s) 423s n = 1 423s 423s if m>1 and s[1] not in '0123456789': 423s n = 2 423s 423s 423s if m>2 and s[2] in '+-': 423s n = 3 423s 423s 423s if m>3 and s[3] in '+-': 423s n = 4 423s 423s 423s AtomType = s[0:n] 423s 423s 423s return AtomType 423s 423s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 423s def SymKey (s,ciffile): 423s if s=='.': 423s n = 1 423s 423s else: 423s n = int( s[0]) 423s 423s SymKey = n 423s 423s 423s return SymKey 423s 423s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 423s def SymLat (s,ciffile): 423s if s[0]==' ': 423s v = StarList([5,5,5]) 423s 423s else: 423s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 423s 423s SymLat = numpy.subtract(v,5) 423s 423s 423s return SymLat 423s 423s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 423s def SeitzFromJones (j,ciffile): 423s joneschrs = "123456xyz/,+- " 423s 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') 423s 423s axis = 0 423s 423s sign = 1 423s 423s inum = 0 423s 423s for i in range(0,numpy.subtract(len( j),1)+1,1): 423s c = j[i] 423s if c not in joneschrs: 423s print( 'illegal char in symmetry xyz') 423s 423s 423s if c==' ': 423s continue 423s 423s 423s if c==',': 423s axis = drel_runtime.aug_add(axis,1) 423s inum = 0 423s 423s sign = 1 423s 423s 423s elif c=='+': 423s sign = drel_runtime.drel_dot(+1,1) 423s 423s elif c=='-': 423s sign = drel_runtime.drel_dot(-1,1) 423s 423s elif c=='x': 423s s[axis,0] = sign 423s 423s elif c=='y': 423s s[axis,1] = sign 423s 423s elif c=='z': 423s s[axis,2] = sign 423s 423s else: 423s if inum==0: 423s m = int( c) 423s 423s if inum==1 and c!='/': 423s print( 'illegal num in symmetry xyz') 423s 423s 423s if inum==2: 423s n = int( c) 423s if n==5: 423s print( 'illegal translation in symmetry xyz') 423s 423s 423s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 423s 423s sign = 1 423s 423s 423s 423s inum = drel_runtime.aug_add(inum,1) 423s 423s 423s 423s 423s 423s SeitzFromJones = s 423s 423s 423s return SeitzFromJones 423s 423s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 423s def Closest (v,w,ciffile): 423s d = numpy.subtract(v,w) 423s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 423s 423s Closest = list( [drel_runtime.drel_add(v,t),t]) 423s 423s 423s return Closest 423s 423s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 423s def Symop (n,t,ciffile): 423s d = drel_runtime.drel_add(t,5) 423s 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])) 423s 423s 423s return Symop 423s 423s Set sub_subject to space_group_symop 423s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 423s def SymEquiv (c,x,ciffile): 423s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 423s 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)) 423s 423s 423s return SymEquiv 423s 423s All recursive calls will set allow_defaults to False 423s Recursion watch: call stack: ['_refln.F_calc'] 423s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 423s Executing function for _refln.f_calc: 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 423s Aliases for _refln.f_complex: [] 423s Executing function for _refln.f_complex: 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 423s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 423s Executing function for _refln.hkl: 423s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 423s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 423s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 423s Function passed variables 0 0 3 423s Function passed variables 0 1 1 423s Function passed variables 1 1 1 423s Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.index_h'] 423s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 423s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 423s 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']} 423s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 423s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 423s Executing function for _refln.form_factor_table: 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 423s 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'])] 423s Executing function for _refln.sin_theta_over_lambda: 423s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 423s Function passed variables array([0, 0, 3]) 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 423s Aliases for _cell.reciprocal_metric_tensor: [] 423s Executing function for _cell.reciprocal_metric_tensor: 423s 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'] 423s Aliases for _cell.reciprocal_vector_a: [] 423s Executing function for _cell.reciprocal_vector_a: 423s 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'] 423s Aliases for _cell.vector_b: [] 423s Executing function for _cell.vector_b: 423s 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'] 423s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 423s Executing function for _cell.orthogonal_matrix: 423s _cell.length_a: is_value False provide_value True value '11.520(12)' 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s Multiply 11.52 and 0.9998942911478927 423s 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'] 423s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 423s Executing function for _cell.reciprocal_angle_gamma: 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s Multiply 6.123233995736766e-17 and -0.014539825647274367 423s _cell.angle_gamma: is_value False provide_value True value '90.00000' 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s Multiply 1.0 and 0.9998942911478927 423s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 423s Multiply 11.518782234023725 and 1.0 423s _cell.length_a: is_value False provide_value True value '11.520(12)' 423s Multiply -1 and 11.52 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s Multiply -11.52 and 0.9998942911478927 423s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 423s Multiply -11.518782234023725 and -1.6081226496766364e-16 423s _cell.length_b: is_value False provide_value True value '11.210(11)' 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s Multiply 11.21 and 1.0 423s _cell.length_a: is_value False provide_value True value '11.520(12)' 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s Multiply 11.52 and -0.014539825647274367 423s _cell.length_b: is_value False provide_value True value '11.210(11)' 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s Multiply 11.21 and 6.123233995736766e-17 423s _cell.length_c: is_value False provide_value True value '4.920(5)' 423s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 423s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 423s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 423s 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'] 423s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 423s Executing function for _cell.vector_c: 423s _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]] 423s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 423s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 423s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 423s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 423s _cell.volume: is_value False provide_value True value '635.3' 423s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 423s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 423s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 423s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 423s 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'] 423s Aliases for _cell.reciprocal_vector_b: [] 423s Executing function for _cell.reciprocal_vector_b: 423s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 423s 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'] 423s Aliases for _cell.vector_a: [] 423s Executing function for _cell.vector_a: 423s _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]] 423s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 423s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 423s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 423s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 423s _cell.volume: is_value False provide_value True value '635.3' 423s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 423s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 423s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 423s 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'] 423s Aliases for _cell.reciprocal_vector_c: [] 423s Executing function for _cell.reciprocal_vector_c: 423s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 423s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 423s _cell.volume: is_value False provide_value True value '635.3' 423s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 423s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 423s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 423s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 423s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 423s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 423s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 423s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 423s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 423s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 423s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 423s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 423s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 423s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 423s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 423s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 423s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 423s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 423s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 423s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 423s 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, 0.041319824922958936]] 423s 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, 0.041319824922958936]] 423s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 423s Function passed variables array([0, 1, 1]) 423s _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, 0.041319824922958936]] 423s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 423s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 423s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 423s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 423s Function passed variables array([1, 1, 1]) 423s _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, 0.041319824922958936]] 423s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 423s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 423s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 423s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 423s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.index_h'] 423s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 423s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 423s 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']} 423s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 423s Function passed variables 0.30490917676688184 423s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 423s names in cat -> ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source'] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 423s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 423s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 423s Derivation of _diffrn_radiation.probe failed, None returned 423s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 423s Derivation of _refln.form_factor_table failed, None returned 423s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 423s Derivation of _refln.f_complex failed, None returned 423s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 423s All recursive calls will set allow_defaults to True 423s Recursion watch: call stack: ['_refln.F_calc'] 423s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 423s Executing function for _refln.f_calc: 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 423s Aliases for _refln.f_complex: [] 423s Executing function for _refln.f_complex: 423s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 423s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 423s Executing function for _refln.form_factor_table: 423s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 423s Function passed variables 0.30490917676688184 423s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 423s names in cat -> ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source'] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 423s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 423s Set _diffrn_radiation.probe to derived value 'x-ray' 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 423s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 423s Executing function for _atom_type_scat.cromer_mann_coeffs: 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_c: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s 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']} 423s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_a1: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s 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']} 423s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_b1: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s 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']} 423s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_a2: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s 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']} 423s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_b2: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s 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']} 423s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_a3: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s 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']} 423s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_b3: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s 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']} 423s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_a4: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s 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']} 423s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 423s 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'] 423s Aliases for _atom_type_scat.cromer_mann_b4: [] 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 423s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s 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']} 423s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 423s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 423s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 423s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 423s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _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]] 423s 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']} 423s 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]] 423s Multiply -1 and 13.2771 423s Multiply -13.2771 and 0.30490917676688184 423s Multiply -4.048309630851567 and 0.30490917676688184 423s Multiply 3.0485 and 0.29101898981592705 423s Multiply -1 and 5.7011 423s Multiply -5.7011 and 0.30490917676688184 423s Multiply -1.7383177076656702 and 0.30490917676688184 423s Multiply 2.2868 and 0.588587887901539 423s Multiply -1 and 0.3239 423s Multiply -0.3239 and 0.30490917676688184 423s Multiply -0.09876008235479304 and 0.30490917676688184 423s Multiply 1.5463 and 0.9703360197013864 423s Multiply -1 and 32.9089 423s Multiply -32.9089 and 0.30490917676688184 423s Multiply -10.034225607303638 and 0.30490917676688184 423s Multiply 0.867 and 0.04690985632547541 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 20.8439 423s Multiply -20.8439 and 0.30490917676688184 423s Multiply -6.355496389611209 and 0.30490917676688184 423s Multiply 2.31 and 0.1440133648720739 423s Multiply -1 and 10.2075 423s Multiply -10.2075 and 0.30490917676688184 423s Multiply -3.112360421847946 and 0.30490917676688184 423s Multiply 1.02 and 0.3871328922666993 423s Multiply -1 and 0.5687 423s Multiply -0.5687 and 0.30490917676688184 423s Multiply -0.1734018488273257 and 0.30490917676688184 423s Multiply 1.5886 and 0.9485015883890924 423s Multiply -1 and 51.6512 423s Multiply -51.6512 and 0.30490917676688184 423s Multiply -15.748924871021568 and 0.30490917676688184 423s Multiply 0.865 and 0.00821337203135163 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 10.5109 423s Multiply -10.5109 and 0.30490917676688184 423s Multiply -3.2048698660790182 and 0.30490917676688184 423s Multiply 0.493002 and 0.3763656132000125 423s Multiply -1 and 26.1257 423s Multiply -26.1257 and 0.30490917676688184 423s Multiply -7.965965679458525 and 0.30490917676688184 423s Multiply 0.322912 and 0.0881340756126474 423s Multiply -1 and 3.14236 423s Multiply -3.14236 and 0.30490917676688184 423s Multiply -0.9581344007051789 and 0.30490917676688184 423s Multiply 0.140191 and 0.7466610304373589 423s Multiply -1 and 57.7997 423s Multiply -57.7997 and 0.30490917676688184 423s Multiply -17.62365894437274 and 0.30490917676688184 423s Multiply 0.04081 and 0.004637335421289795 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Function passed variables 0.11099266814183358 423s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 423s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4'] 423s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 13.2771 423s Multiply -13.2771 and 0.11099266814183358 423s Multiply -1.4736607541859386 and 0.11099266814183358 423s Multiply 3.0485 and 0.8491108472655889 423s Multiply -1 and 5.7011 423s Multiply -5.7011 and 0.11099266814183358 423s Multiply -0.6327803003434074 and 0.11099266814183358 423s Multiply 2.2868 and 0.9321756896230838 423s Multiply -1 and 0.3239 423s Multiply -0.3239 and 0.11099266814183358 423s Multiply -0.035950525211139894 and 0.11099266814183358 423s Multiply 1.5463 and 0.9960177057338953 423s Multiply -1 and 32.9089 423s Multiply -32.9089 and 0.11099266814183358 423s Multiply -3.6526466166127873 and 0.11099266814183358 423s Multiply 0.867 and 0.6666987436723893 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 20.8439 423s Multiply -20.8439 and 0.11099266814183358 423s Multiply -2.313520075481565 and 0.11099266814183358 423s Multiply 2.31 and 0.7735354603668174 423s Multiply -1 and 10.2075 423s Multiply -10.2075 and 0.11099266814183358 423s Multiply -1.1329576600577662 and 0.11099266814183358 423s Multiply 1.02 and 0.8818352837078964 423s Multiply -1 and 0.5687 423s Multiply -0.5687 and 0.11099266814183358 423s Multiply -0.06312153037226076 and 0.11099266814183358 423s Multiply 1.5886 and 0.9930184579202513 423s Multiply -1 and 51.6512 423s Multiply -51.6512 and 0.11099266814183358 423s Multiply -5.732904500727475 and 0.11099266814183358 423s Multiply 0.865 and 0.5292415332474727 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 10.5109 423s Multiply -10.5109 and 0.11099266814183358 423s Multiply -1.1666328355719984 and 0.11099266814183358 423s Multiply 0.493002 and 0.8785454022227172 423s Multiply -1 and 26.1257 423s Multiply -26.1257 and 0.11099266814183358 423s Multiply -2.8997611500731013 and 0.11099266814183358 423s Multiply 0.322912 and 0.7248052890535747 423s Multiply -1 and 3.14236 423s Multiply -3.14236 and 0.11099266814183358 423s Multiply -0.34877892066217214 and 0.11099266814183358 423s Multiply 0.140191 and 0.9620278265607721 423s Multiply -1 and 57.7997 423s Multiply -57.7997 and 0.11099266814183358 423s Multiply -6.4153429207975385 and 0.11099266814183358 423s Multiply 0.04081 and 0.49063440175116674 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Function passed variables 0.11971570659257974 423s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 423s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4'] 423s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 13.2771 423s Multiply -13.2771 and 0.11971570659257974 423s Multiply -1.5894774080003407 and 0.11971570659257974 423s Multiply 3.0485 and 0.8267231443789187 423s Multiply -1 and 5.7011 423s Multiply -5.7011 and 0.11971570659257974 423s Multiply -0.6825112148549564 and 0.11971570659257974 423s Multiply 2.2868 and 0.9215416430914565 423s Multiply -1 and 0.3239 423s Multiply -0.3239 and 0.11971570659257974 423s Multiply -0.03877591736533658 and 0.11971570659257974 423s Multiply 1.5463 and 0.9953686714839597 423s Multiply -1 and 32.9089 423s Multiply -32.9089 and 0.11971570659257974 423s Multiply -3.9397122166845477 and 0.11971570659257974 423s Multiply 0.867 and 0.6239747152965281 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 20.8439 423s Multiply -20.8439 and 0.11971570659257974 423s Multiply -2.495342216645073 and 0.11971570659257974 423s Multiply 2.31 and 0.7417584286682923 423s Multiply -1 and 10.2075 423s Multiply -10.2075 and 0.11971570659257974 423s Multiply -1.2219980750437576 and 0.11971570659257974 423s Multiply 1.02 and 0.8639050923674326 423s Multiply -1 and 0.5687 423s Multiply -0.5687 and 0.11971570659257974 423s Multiply -0.0680823223392001 and 0.11971570659257974 423s Multiply 1.5886 and 0.9918826021322389 423s Multiply -1 and 51.6512 423s Multiply -51.6512 and 0.11971570659257974 423s Multiply -6.183459904354655 and 0.11971570659257974 423s Multiply 0.865 and 0.4769911834315142 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 423s _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]] 423s Multiply -1 and 10.5109 423s Multiply -10.5109 and 0.11971570659257974 423s Multiply -1.2583198204239463 and 0.11971570659257974 423s Multiply 0.493002 and 0.8601567435315477 423s Multiply -1 and 26.1257 423s Multiply -26.1257 and 0.11971570659257974 423s Multiply -3.1276566357257605 and 0.11971570659257974 423s Multiply 0.322912 and 0.6876814038335244 423s Multiply -1 and 3.14236 423s Multiply -3.14236 and 0.11971570659257974 423s Multiply -0.37618984776825887 and 0.11971570659257974 423s Multiply 0.140191 and 0.9559632257698577 423s Multiply -1 and 57.7997 423s Multiply -57.7997 and 0.11971570659257974 423s Multiply -6.919531926339132 and 0.11971570659257974 423s Multiply 0.04081 and 0.43675772011205416 423s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_h'] 423s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 423s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 423s 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']} 423s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 423s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 423s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 423s _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)'] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 423s 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'])] 423s Executing function for _atom_site.site_symmetry_multiplicity: 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 423s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 423s Executing function for _atom_site.fract_xyz: 423s _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)'] 423s _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)'] 423s _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)'] 423s Function passed variables 0.5505 0.6374 0.1605 423s Function passed variables 0.4009 0.5162 0.229 423s Function passed variables 0.2501 0.5707 0.6014 423s Function passed variables 0.417 0.693 0.4954 423s Function passed variables 0.3145 0.6704 0.6425 423s Function passed variables 0.2789 0.7488 0.8378 423s Function passed variables 0.3417 0.8529 0.8859 423s Function passed variables 0.4445 0.8778 0.7425 423s Function passed variables 0.4797 0.7975 0.5487 423s Function passed variables 0.4549 0.6092 0.2873 423s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 423s _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)'] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s 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']} 423s 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]] 423s Function passed variables [0.5505, 0.6374, 0.1605] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.operation_xyz'] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 423s 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'] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 423s Aliases for _space_group_symop.r: [] 423s Executing function for _space_group_symop.r: 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 423s Aliases for _space_group_symop.seitz_matrix: [] 423s Executing function for _space_group_symop.seitz_matrix: 423s 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'] 423s 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'] 423s Function passed variables '+x,+y,+z' 423s Multiply 1 and 1 423s Multiply 1 and 1 423s Multiply 1 and 1 423s Function passed variables '1/2-x,1/2+y,-z' 423s Multiply 1 and 1 423s Multiply -1 and 1 423s Multiply 1 and 1 423s Multiply 1 and 1 423s Multiply -1 and 1 423s Function passed variables '-x,-y,-z' 423s Multiply -1 and 1 423s Multiply -1 and 1 423s Multiply -1 and 1 423s Function passed variables '1/2+x,1/2-y,+z' 423s Multiply 1 and 1 423s Multiply 1 and 1 423s Multiply 1 and 1 423s Multiply -1 and 1 423s Multiply 1 and 1 423s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 423s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s 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']} 423s 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]]] 423s 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]] 423s 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]] 423s 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]] 423s 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]] 423s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 423s _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]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s 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']} 423s 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]]] 423s 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] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 423s Aliases for _space_group_symop.t: [] 423s Executing function for _space_group_symop.t: 423s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Function passed variables array([[1., 0., 0., 0.], 423s [0., 1., 0., 0.], 423s [0., 0., 1., 0.], 423s [0., 0., 0., 1.]]) 423s Function passed variables array([[-1. , 0. , 0. , 0.5], 423s [ 0. , 1. , 0. , 0.5], 423s [ 0. , 0. , -1. , 0. ], 423s [ 0. , 0. , 0. , 1. ]]) 423s Function passed variables array([[-1., 0., 0., 0.], 423s [ 0., -1., 0., 0.], 423s [ 0., 0., -1., 0.], 423s [ 0., 0., 0., 1.]]) 423s Function passed variables array([[ 1. , 0. , 0. , 0.5], 423s [ 0. , -1. , 0. , 0.5], 423s [ 0. , 0. , 1. , 0. ], 423s [ 0. , 0. , 0. , 1. ]]) 423s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 423s _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]]] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s 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']} 423s 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]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 423s Aliases for _space_group.multiplicity: [] 423s Executing function for _space_group.multiplicity: 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Set _space_group.multiplicity to derived value 4 423s Function passed variables [0.4009, 0.5162, 0.229] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.2501, 0.5707, 0.6014] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.417, 0.693, 0.4954] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.3145, 0.6704, 0.6425] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.2789, 0.7488, 0.8378] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.3417, 0.8529, 0.8859] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.4445, 0.8778, 0.7425] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.4797, 0.7975, 0.5487] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables [0.4549, 0.6092, 0.2873] 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 423s _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]] 423s _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] 423s 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']} 423s 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] 423s _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'] 423s Multiply 4.0 and 1.0 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 423s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 423s Executing function for _atom_site.type_symbol: 423s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s Function passed variables 'o1' 423s Function passed variables 'o2' 423s Function passed variables 'o3' 423s Function passed variables 'c1' 423s Function passed variables 'c2' 423s Function passed variables 'c3' 423s Function passed variables 'c4' 423s Function passed variables 'c5' 423s Function passed variables 'c6' 423s Function passed variables 'c7' 423s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 423s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 423s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s 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']} 423s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s 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]] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 423s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 423s Executing function for _atom_type_scat.dispersion: 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s Function passed variables 0.047 0.032 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 423s Aliases for _reflns.apply_dispersion_to_fcalc: [] 423s **Tried pullbacks, obtained for reflns {} 423s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 423s Function passed variables 0.017 0.009 423s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 423s Function passed variables 0.0 0.0 423s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 423s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 423s Turning [0.2508, 0.2156, 0.003038] into string 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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']} 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.072055605205534+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 423s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 423s Executing function for _atom_site.tensor_beta: 423s _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)'] 423s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 423s Function passed variables 'o1' 'uani' 0.035 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 423s Aliases for _atom_site_aniso.matrix_u: [] 423s Executing function for _atom_site_aniso.matrix_u: 423s _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)'] 423s _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)'] 423s _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)'] 423s _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)'] 423s _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)'] 423s _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)'] 423s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 423s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 423s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 423s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 423s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 423s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 423s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 423s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 423s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 423s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 423s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_22', '_atom_site_aniso.label'] 423s _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)'] 423s _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]]] 423s 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']} 423s 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]]] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 423s Aliases for _cell.convert_uij_to_betaij: [] 423s Executing function for _cell.convert_uij_to_betaij: 423s Multiply 1.4142 and 3.141592653589793 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 423s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 423s Executing function for _cell.reciprocal_length_a: 423s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 423s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 423s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 423s Executing function for _cell.reciprocal_length_b: 423s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 423s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 423s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 423s Executing function for _cell.reciprocal_length_c: 423s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 423s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 423s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 423s [0. , 0.08920574, 0. ], 423s [0. , 0. , 0.20327278]]) 423s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Multiply matrix([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 423s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 423s [-0.00317061, 0.01307879, -0.00277429], 423s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'o2' 'uiso' 0.033 None 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 423s Aliases for _cell.convert_uiso_to_uij: [] 423s Executing function for _cell.convert_uiso_to_uij: 423s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 423s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 423s Executing function for _cell.reciprocal_angle_beta: 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s _cell.angle_gamma: is_value False provide_value True value '90.00000' 423s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s _cell.angle_gamma: is_value False provide_value True value '90.00000' 423s Multiply 1.0 and 1.0 423s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 423s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 423s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 423s Executing function for _cell.reciprocal_angle_alpha: 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s _cell.angle_gamma: is_value False provide_value True value '90.00000' 423s Multiply -0.014539825647274367 and 6.123233995736766e-17 423s _cell.angle_alpha: is_value False provide_value True value '90.00000' 423s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 423s _cell.angle_gamma: is_value False provide_value True value '90.00000' 423s Multiply 0.9998942911478927 and 1.0 423s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 423s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 423s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 423s 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]] 423s 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]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 423s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 423s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 423s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 423s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 423s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'o3' 'uani' 0.043 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 423s [-0.003, 0.033, -0.007], 423s [ 0.018, -0.007, 0.064]]) 423s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 423s [-0.00118898, 0.01307879, -0.00277429], 423s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c1' 'uani' 0.029 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 423s [ 0. , 0.036, -0.004], 423s [ 0.005, -0.004, 0.023]]) 423s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 423s [ 0. , 0.01426777, -0.00158531], 423s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c2' 'uani' 0.031 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 423s [ 0.003, 0.032, -0.007], 423s [ 0.003, -0.007, 0.035]]) 423s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 423s [ 0.00118898, 0.01268246, -0.00277429], 423s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c3' 'uani' 0.04 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 423s [ 0.011, 0.041, -0.01 ], 423s [ 0.003, -0.01 , 0.035]]) 423s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 423s [ 0.0043596 , 0.0162494 , -0.00396327], 423s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c4' 'uani' 0.045 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 423s [ 0.014, 0.034, -0.01 ], 423s [-0.006, -0.01 , 0.045]]) 423s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 423s [ 0.00554858, 0.01347511, -0.00396327], 423s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c5' 'uani' 0.045 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 423s [ 0.011, 0.042, -0.01 ], 423s [-0.002, -0.01 , 0.035]]) 423s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 423s [ 0.0043596 , 0.01664573, -0.00396327], 423s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c6' 'uani' 0.038 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 423s [ 0.003, 0.026, -0.005], 423s [-0.002, -0.005, 0.044]]) 423s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 423s [ 0.00118898, 0.0103045 , -0.00198163], 423s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Function passed variables 'c7' 'uani' 0.029 None 423s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 423s _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)'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 423s _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]]] 423s _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, 0.9031085251616511]] 423s Multiply array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 423s [ 0.005, 0.028, -0.002], 423s [ 0.006, -0.002, 0.031]]) 423s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 423s [ 0.00198163, 0.01109715, -0.00079265], 423s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 423s [0. , 0.39632687, 0. ], 423s [0. , 0. , 0.90310853]]) 423s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 423s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 423s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s 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']} 423s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 423s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 423s Aliases for _space_group_symop.rt: [] 423s Executing function for _space_group_symop.rt: 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Function passed variables array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Function passed variables array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Function passed variables array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Function passed variables array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 423s _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]] 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s 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']} 423s 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]]] 423s 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]] 423s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 423s Multiply 6.283185307179586 and 0.48150000000000004 423s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 423s Multiply 6.283185307179586 and -0.48150000000000004 423s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 423s Multiply 6.283185307179586 and -0.48150000000000004 423s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 423s Multiply 6.283185307179586 and 0.48150000000000004 423s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.072055605205534+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 423s Multiply 6.283185307179586 and 0.687 423s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 423s Multiply 6.283185307179586 and -0.687 423s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 423s Multiply 6.283185307179586 and -0.687 423s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 423s Multiply 6.283185307179586 and 0.687 423s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.072055605205534+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 423s Multiply 6.283185307179586 and 1.8042000000000002 423s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 423s Multiply 6.283185307179586 and -1.8042000000000002 423s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 423s Multiply 6.283185307179586 and -1.8042000000000002 423s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 423s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 423s Multiply 6.283185307179586 and 1.8042000000000002 423s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 423s Multiply 6.283185307179586 and 1.4862 423s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 423s Multiply 6.283185307179586 and -1.4862 423s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 423s Multiply 6.283185307179586 and -1.4862 423s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 423s Multiply 6.283185307179586 and 1.4862 423s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 423s Multiply 6.283185307179586 and 1.9274999999999998 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 423s Multiply 6.283185307179586 and -1.9274999999999998 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 423s Multiply 6.283185307179586 and -1.9274999999999998 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 423s Multiply 6.283185307179586 and 1.9274999999999998 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 423s Multiply 6.283185307179586 and 2.5134 423s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 423s Multiply 6.283185307179586 and -2.5134 423s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 423s Multiply 6.283185307179586 and -2.5134 423s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 423s Multiply 6.283185307179586 and 2.5134 423s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 423s Multiply 6.283185307179586 and 2.6577 423s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 423s Multiply 6.283185307179586 and -2.6577 423s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 423s Multiply 6.283185307179586 and -2.6577 423s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 423s Multiply 6.283185307179586 and 2.6577 423s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 423s Multiply 6.283185307179586 and 2.2275 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 423s Multiply 6.283185307179586 and -2.2275 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 423s Multiply 6.283185307179586 and -2.2275 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 423s Multiply 6.283185307179586 and 2.2275 423s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 423s Multiply 6.283185307179586 and 1.6461 423s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 423s Multiply 6.283185307179586 and -1.6461 423s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 423s Multiply 6.283185307179586 and -1.6461 423s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 423s Multiply 6.283185307179586 and 1.6461 423s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (2.474040613088555+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 423s Multiply 6.283185307179586 and 0.8619 423s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 423s Multiply 6.283185307179586 and -0.8619 423s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 423s Multiply 6.283185307179586 and -0.8619 423s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 423s Multiply -1 and array([0, 0, 3]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 423s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 423s Multiply 6.283185307179586 and 0.8619 423s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 423s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 423s _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)'] 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (7.136183774059499+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 423s Multiply 6.283185307179586 and 0.7978999999999999 423s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 423s Multiply 6.283185307179586 and 0.9769 423s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 423s Multiply 6.283185307179586 and -0.7978999999999999 423s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 423s Multiply 6.283185307179586 and 0.023100000000000037 423s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (7.136183774059499+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 423s Multiply 6.283185307179586 and 0.7452 423s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 423s Multiply 6.283185307179586 and 0.7872 423s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 423s Multiply 6.283185307179586 and -0.7452 423s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 423s Multiply 6.283185307179586 and 0.21280000000000002 423s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (7.136183774059499+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 423s Multiply 6.283185307179586 and 1.1721 423s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 423s Multiply 6.283185307179586 and 0.46929999999999994 423s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 423s Multiply 6.283185307179586 and -1.1721 423s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 423s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 423s Multiply 6.283185307179586 and 0.5307000000000001 423s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 423s Multiply 6.283185307179586 and 1.1884 423s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 423s Multiply 6.283185307179586 and 0.6976 423s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 423s Multiply 6.283185307179586 and -1.1884 423s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 423s Multiply 6.283185307179586 and 0.30240000000000006 423s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 423s Multiply 6.283185307179586 and 1.3129 423s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 423s Multiply 6.283185307179586 and 0.5278999999999999 423s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 423s Multiply 6.283185307179586 and -1.3129 423s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 423s Multiply 6.283185307179586 and 0.47209999999999996 423s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.972555898138409 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 423s Multiply 6.283185307179586 and 1.5866 423s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.958730971732089 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 423s Multiply 6.283185307179586 and 0.41100000000000014 423s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.972555898138409 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 423s Multiply 6.283185307179586 and -1.5866 423s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.958730971732089 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 423s Multiply 6.283185307179586 and 0.589 423s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 423s Multiply 6.283185307179586 and 1.7388 423s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 423s Multiply 6.283185307179586 and 0.46699999999999997 423s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 423s Multiply 6.283185307179586 and -1.7388 423s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 423s Multiply 6.283185307179586 and 0.533 423s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.972403145927135 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 423s Multiply 6.283185307179586 and 1.6203 423s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 423s Multiply 6.283185307179586 and 0.6353000000000001 423s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.972403145927135 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 423s Multiply 6.283185307179586 and -1.6203 423s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 423s Multiply 6.283185307179586 and 0.3647 423s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 423s Multiply 6.283185307179586 and 1.3462 423s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 423s Multiply 6.283185307179586 and 0.7487999999999999 423s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 423s Multiply 6.283185307179586 and -1.3462 423s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 423s Multiply 6.283185307179586 and 0.2512 423s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.954241951340578+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 423s Multiply 6.283185307179586 and 0.8965 423s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 423s Multiply 6.283185307179586 and 0.8219 423s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 423s Multiply 6.283185307179586 and -0.8965 423s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 423s Multiply -1 and array([0, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 423s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 423s Multiply 6.283185307179586 and 0.17810000000000004 423s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 423s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 423s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 423s _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)'] 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (7.0055715899384134+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 423s Multiply 6.283185307179586 and 1.3484 423s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 423s Multiply 6.283185307179586 and 0.9264 423s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 423s Multiply 6.283185307179586 and -1.3484 423s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 423s [-0.00122291, 0.00518347, -0.00250548], 423s [ 0.00592163, -0.00250548, 0.03507102]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 423s Multiply 6.283185307179586 and 1.0736 423s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (7.0055715899384134+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 423s Multiply 6.283185307179586 and 1.1461000000000001 423s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 423s Multiply 6.283185307179586 and 0.8863 423s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 423s Multiply 6.283185307179586 and -1.1461000000000001 423s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 423s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 423s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 423s Multiply 6.283185307179586 and 1.1137000000000001 423s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (7.0055715899384134+0.032j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 423s Multiply 6.283185307179586 and 1.4222000000000001 423s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 423s Multiply 6.283185307179586 and 0.7192 423s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 423s Multiply 6.283185307179586 and -1.4222000000000001 423s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 423s [-0.00045859, 0.00518347, -0.00250548], 423s [ 0.00626996, -0.00250548, 0.05219872]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 423s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 423s Multiply 6.283185307179586 and 1.2808000000000002 423s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 423s Multiply 6.283185307179586 and 1.6054 423s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.965677067624235 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 423s Multiply 6.283185307179586 and 0.7806 423s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 423s Multiply 6.283185307179586 and -1.6054 423s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 423s [ 0. , 0.0056547 , -0.0014317 ], 423s [ 0.00174166, -0.0014317 , 0.01875892]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.965677067624235 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 423s Multiply 6.283185307179586 and 1.2194 423s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 423s Multiply 6.283185307179586 and 1.6274 423s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 423s Multiply 6.283185307179586 and 0.7133999999999999 423s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 423s Multiply 6.283185307179586 and -1.6274 423s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 423s [ 0.00045859, 0.0050264 , -0.00250548], 423s [ 0.00104499, -0.00250548, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 423s Multiply 6.283185307179586 and 1.2866 423s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 423s Multiply 6.283185307179586 and 1.8655 423s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 423s Multiply 6.283185307179586 and 0.6321000000000002 423s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 423s Multiply 6.283185307179586 and -1.8655 423s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 423s [ 0.00168151, 0.00644007, -0.00357926], 423s [ 0.00104499, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 423s Multiply 6.283185307179586 and 1.3679 423s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 423s Multiply 6.283185307179586 and 2.0805 423s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 423s Multiply 6.283185307179586 and 0.6253000000000001 423s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 423s Multiply 6.283185307179586 and -2.0805 423s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 423s [ 0.0021401 , 0.00534055, -0.00357926], 423s [-0.00208999, -0.00357926, 0.03670223]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 423s Multiply 6.283185307179586 and 1.3747 423s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 423s Multiply 6.283185307179586 and 2.0648 423s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 423s Multiply 6.283185307179586 and 0.6908 423s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 423s Multiply 6.283185307179586 and -2.0648 423s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 423s [ 0.00168151, 0.00659715, -0.00357926], 423s [-0.00069666, -0.00357926, 0.02854618]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 423s Multiply 6.283185307179586 and 1.3092000000000001 423s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 423s Multiply 6.283185307179586 and 1.8259 423s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 423s Multiply 6.283185307179586 and 0.7690999999999999 423s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 423s Multiply 6.283185307179586 and -1.8259 423s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 423s [ 0.00045859, 0.00408395, -0.00178963], 423s [-0.00069666, -0.00178963, 0.03588662]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 423s Multiply 6.283185307179586 and 1.2309 423s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 423s _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] 423s _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'] 423s Multiply 4.0 and 1.0 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 423s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 423s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 423s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 423s _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'] 423s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 423s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 423s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 423s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 423s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 423s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 423s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 423s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 423s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 423s _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]] 423s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 423s 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)] 423s Multiply 4.0 and (4.815547239854071+0.009j) 423s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 423s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 423s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) 423s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[1., 0., 0.], 423s [0., 1., 0.], 423s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 423s Multiply 6.283185307179586 and 1.3514 423s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., 1., 0.], 423s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 423s Multiply 6.283185307179586 and 0.8669999999999999 423s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) 423s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[-1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 423s Multiply 6.283185307179586 and -1.3514 423s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 423s Multiply -1 and array([1, 1, 1]) 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 423s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 423s [ 0.00076432, 0.0043981 , -0.00071585], 423s [ 0.00208999, -0.00071585, 0.02528376]]) 423s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) 423s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 423s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 423s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 423s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 423s Multiply array([[ 1., 0., 0.], 423s [ 0., -1., 0.], 423s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 423s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 423s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 423s Multiply 6.283185307179586 and 1.133 423s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 423s _space_group.multiplicity: is_value True provide_value True value 4 423s Adding _refln.f_complex, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.form_factor_table'] 423s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 423s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 423s 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']} 423s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 423s Function passed variables (-24.483011935688943-0.14531513873147284j) 423s Function passed variables (-32.10013070476691-0.022105624142555236j) 423s Function passed variables (6.968572973478574+0.03567944175180271j) 423s Adding _refln.f_calc, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.f_complex', '_refln.index_h', '_refln.form_factor_table'] 423s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 423s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 423s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 429s 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']} 429s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 429s CIF_CORE3.0.06 is a DDLm dictionary 429s Import mode All applied to following frames 429s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s TEMPL_ATTR1.4.08 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 429s COM_VAL1.4.05 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 429s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 429s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 429s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 429s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 429s Doing full dictionary initialisation 429s Target id: _cell.convert_uij_to_betaij 429s Found explicit loop category alias: c for cell 429s Target id: _cell.vector_b 429s Target id: _cell.reciprocal_metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _geom_bond.distance 429s Found explicit loop category alias: b for geom_bond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refln.intensity_calc 429s Target id: _space_group.crystal_system 429s Target id: _cell.reciprocal_vector_a 429s Found explicit loop category alias: c for cell 429s Target id: model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 429s atomlist = list() 429s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 429s 429s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 429s 429s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 429s 429s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 429s 429s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 429s 429s 429s molelist = list() 429s dmin = ciffile['_geom.bond_distance_min'] 429s m = 0 429s n = 0 429s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 429s if m1!=0: 429s continue 429s 429s m = drel_runtime.aug_add(m,1) 429s 429s n = drel_runtime.aug_add(n,1) 429s 429s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 429s 429s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 429s 429s while True: 429s connect = "no" 429s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 429s if m2!=m: 429s continue 429s 429s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 429s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range2: 429s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 429s bxyz,tran = Closest( axyz,a2,ciffile) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 429s 429s if d>dmin and d %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 429s if type not in typelist: 429s typelist = drel_runtime.aug_append(typelist,type) 429s 429s 429s 429s for type in copy(typelist): 429s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 429s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 429s 429s 429s 429s Target id: _refln.a_meas 429s Target id: _refine_ls.f_calc_precision 429s Target id: _atom_site.site_symmetry_multiplicity 429s Found explicit loop category alias: a for atom_site 429s Target id: _cell.metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type_scat.dispersion_imag 429s Found explicit loop category alias: q for atom_type_scat 429s Target id: _diffrn_reflns_transf_matrix.tij 429s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 429s Target id: _diffrn_orient_refln.hkl 429s Found explicit loop category alias: a for diffrn_orient_refln 429s Target id: geom_contact 429s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 429s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for __pi2 in __loop_range2: 429s if ciffile["_model_site.symop"][__pi2]!='1_555': 429s continue 429s 429s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 429s 429s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 429s 429s label = ciffile["_model_site.label"][__pi2] 429s 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range3: 429s 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]) 429s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s tran = list( StarList([i,j,k])) 429s bxyz = drel_runtime.drel_add(axyz,tran) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 429s 429s if dradc: 429s continue 429s 429s 429s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 429s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: _diffrn_standard_refln.hkl 429s Found explicit loop category alias: d for diffrn_standard_refln 429s Target id: _cell.vector_a 429s Target id: _refln.f_meas_su 429s Target id: _atom_sites_cartn_transform.mat_11 429s Target id: _refln.phase_calc 429s Target id: _refln.b_meas 429s Target id: geom_bond 429s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 429s 429s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s Target id: _model_site.cartn_xyz 429s Found explicit loop category alias: m for model_site 429s Target id: _diffrn_reflns.limit_max 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _cell.reciprocal_angle_gamma 429s Found explicit loop category alias: c for cell 429s Target id: _model_site.radius_contact 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _cell.reciprocal_vector_c 429s Found explicit loop category alias: c for cell 429s Target id: _cell.volume 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type.number_in_cell 429s Found explicit loop category alias: t for atom_type 429s Target id: _reflns.limit_min 429s Found explicit loop category alias: t for reflns 429s Target id: _refln.sin_theta_over_lambda 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_length_b 429s Target id: _exptl_crystal.f_000 429s Target id: _geom_angle.value 429s Found explicit loop category alias: a for geom_angle 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _space_group.multiplicity 429s Target id: _refln.f_calc 429s Target id: _diffrn_orient_matrix.ubij 429s Found explicit loop category alias: o for diffrn_orient_matrix 429s Target id: _space_group_symop.t 429s Target id: _space_group_symop.id 429s Target id: _geom_hbond.distance_dh 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.convert_uiso_to_uij 429s Found explicit loop category alias: c for cell 429s Target id: _diffrn_reflns.limit_min 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _refine_diff.density_rms 429s Target id: _refine_ls.r_factor_all 429s Target id: geom_angle 429s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d1 = numpy.linalg.norm( v1) 429s 429s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s __loop_range3 = [a for a in __loop_range3 if a > j] 429s for k in __loop_range3: 429s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 429s continue 429s 429s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d2 = numpy.linalg.norm( v2) 429s 429s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 429s continue 429s 429s 429s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 429s 429s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 429s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 429s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: geom_torsion 429s Syntax error at position 1410, line 46219 token =, value = 429s Surrounding text: .atom_site_label_1 = m1.label 429s .atom_site_label_2 *= m2.label 429s .atom_site_label_3 = m3.label 429s 429s Syntax error in method for geom_torsion; leaving as is 429s ("", 'SyntaxError()') 429s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 429s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 429s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 429s tok = call_errorfunc(self.errorfunc, errtoken, self) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 429s r = errorfunc(token) 429s ^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 429s raise SyntaxError 429s None 429s Target id: _geom_contact.distance 429s Found explicit loop category alias: c for geom_contact 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_site.tensor_beta 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_site_aniso.type_symbol 429s Target id: _refln.f_squared_meas 429s Target id: _reflns.limit_max 429s Found explicit loop category alias: t for reflns 429s Target id: _atom_site.fract_xyz 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_sites_cartn_transform.mat_21 429s Target id: _cell.atomic_mass 429s Target id: _cell.reciprocal_angle_alpha 429s Found explicit loop category alias: c for cell 429s Target id: _exptl_crystal.density_diffrn 429s Target id: _model_site.type_symbol 429s Target id: _exptl_crystal_face.hkl 429s Found explicit loop category alias: f for exptl_crystal_face 429s Target id: _cell.reciprocal_vector_b 429s Found explicit loop category alias: c for cell 429s Target id: _refln.d_spacing 429s Target id: _atom_site.type_symbol 429s Target id: _atom_sites_cartn_transform.mat_23 429s Target id: _model_site.fract_xyz 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.vector_c 429s Target id: _refln.f_complex 429s Found explicit loop category alias: r for refln 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type_scat 429s Target id: _atom_site_aniso.matrix_u 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_length_a 429s Target id: _geom_hbond.angle_dha 429s Found explicit loop category alias: a for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_type_scat.dispersion 429s Found explicit loop category alias: s for atom_type_scat 429s Target id: _model_site.adp_eigen_system 429s Target id: _display_colour.rgb 429s Found explicit loop category alias: c for display_colour 429s Target id: _geom_hbond.distance_ha 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refine_diff.density_max 429s Target id: _atom_sites_cartn_transform.mat_12 429s Target id: _model_site.radius_bond 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _refln.f_squared_calc 429s Target id: _cell.orthogonal_matrix 429s Found explicit loop category alias: c for cell 429s Target id: _space_group_symop.seitz_matrix 429s Target id: _atom_sites_cartn_transform.mat_13 429s Target id: _atom_sites_cartn_transform.mat_33 429s Target id: _atom_sites_fract_transform.matrix 429s Found explicit loop category alias: a for atom_sites_fract_transform 429s Target id: _atom_site_aniso.matrix_b 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_orthogonal_matrix 429s Target id: _space_group_symop.rt 429s Target id: _refln.form_factor_table 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_angle_beta 429s Found explicit loop category alias: c for cell 429s Target id: _refln.a_calc 429s Target id: _atom_type_scat.hi_ang_fox_coeffs 429s Found explicit loop category alias: t for atom_type_scat 429s Target id: _space_group_symop.r 429s Target id: _refln.b_calc 429s Target id: _atom_type_scat.dispersion_real 429s Found explicit loop category alias: q for atom_type_scat 429s 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 }"] 429s 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 }"] 429s 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 }"] 429s 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 }'] 429s 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 }'] 429s 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 }"] 429s 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 }'] 429s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 429s def AtomType (s,ciffile): 429s m = len( s) 429s n = 1 429s 429s if m>1 and s[1] not in '0123456789': 429s n = 2 429s 429s 429s if m>2 and s[2] in '+-': 429s n = 3 429s 429s 429s if m>3 and s[3] in '+-': 429s n = 4 429s 429s 429s AtomType = s[0:n] 429s 429s 429s return AtomType 429s 429s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 429s def SymKey (s,ciffile): 429s if s=='.': 429s n = 1 429s 429s else: 429s n = int( s[0]) 429s 429s SymKey = n 429s 429s 429s return SymKey 429s 429s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 429s def SymLat (s,ciffile): 429s if s[0]==' ': 429s v = StarList([5,5,5]) 429s 429s else: 429s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 429s 429s SymLat = numpy.subtract(v,5) 429s 429s 429s return SymLat 429s 429s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 429s def SeitzFromJones (j,ciffile): 429s joneschrs = "123456xyz/,+- " 429s 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') 429s 429s axis = 0 429s 429s sign = 1 429s 429s inum = 0 429s 429s for i in range(0,numpy.subtract(len( j),1)+1,1): 429s c = j[i] 429s if c not in joneschrs: 429s print( 'illegal char in symmetry xyz') 429s 429s 429s if c==' ': 429s continue 429s 429s 429s if c==',': 429s axis = drel_runtime.aug_add(axis,1) 429s inum = 0 429s 429s sign = 1 429s 429s 429s elif c=='+': 429s sign = drel_runtime.drel_dot(+1,1) 429s 429s elif c=='-': 429s sign = drel_runtime.drel_dot(-1,1) 429s 429s elif c=='x': 429s s[axis,0] = sign 429s 429s elif c=='y': 429s s[axis,1] = sign 429s 429s elif c=='z': 429s s[axis,2] = sign 429s 429s else: 429s if inum==0: 429s m = int( c) 429s 429s if inum==1 and c!='/': 429s print( 'illegal num in symmetry xyz') 429s 429s 429s if inum==2: 429s n = int( c) 429s if n==5: 429s print( 'illegal translation in symmetry xyz') 429s 429s 429s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 429s 429s sign = 1 429s 429s 429s 429s inum = drel_runtime.aug_add(inum,1) 429s 429s 429s 429s 429s 429s SeitzFromJones = s 429s 429s 429s return SeitzFromJones 429s 429s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 429s def Closest (v,w,ciffile): 429s d = numpy.subtract(v,w) 429s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 429s 429s Closest = list( [drel_runtime.drel_add(v,t),t]) 429s 429s 429s return Closest 429s 429s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 429s def Symop (n,t,ciffile): 429s d = drel_runtime.drel_add(t,5) 429s 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])) 429s 429s 429s return Symop 429s 429s Set sub_subject to space_group_symop 429s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 429s def SymEquiv (c,x,ciffile): 429s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 429s 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)) 429s 429s 429s return SymEquiv 429s 429s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 429s All recursive calls will set allow_defaults to False 429s Recursion watch: call stack: ['_atom_type.number_in_cell'] 429s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 429s Executing function for _atom_type.number_in_cell: 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Function passed variables 'o' 429s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 429s _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)'] 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 429s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 429s Executing function for _atom_site.type_symbol: 429s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s Function passed variables 'o1' 429s Function passed variables 'o2' 429s Function passed variables 'o3' 429s Function passed variables 'c1' 429s Function passed variables 'c2' 429s Function passed variables 'c3' 429s Function passed variables 'c4' 429s Function passed variables 'c5' 429s Function passed variables 'c6' 429s Function passed variables 'c7' 429s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _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)'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s 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']} 429s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 429s 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'])] 429s Executing function for _atom_site.site_symmetry_multiplicity: 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 429s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 429s Executing function for _atom_site.fract_xyz: 429s _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)'] 429s _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)'] 429s _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)'] 429s Function passed variables 0.5505 0.6374 0.1605 429s Function passed variables 0.4009 0.5162 0.229 429s Function passed variables 0.2501 0.5707 0.6014 429s Function passed variables 0.417 0.693 0.4954 429s Function passed variables 0.3145 0.6704 0.6425 429s Function passed variables 0.2789 0.7488 0.8378 429s Function passed variables 0.3417 0.8529 0.8859 429s Function passed variables 0.4445 0.8778 0.7425 429s Function passed variables 0.4797 0.7975 0.5487 429s Function passed variables 0.4549 0.6092 0.2873 429s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _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)'] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s 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']} 429s 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]] 429s Function passed variables [0.5505, 0.6374, 0.1605] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.operation_xyz'] 429s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 429s Aliases for _space_group_symop.r: [] 429s Executing function for _space_group_symop.r: 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 429s Aliases for _space_group_symop.seitz_matrix: [] 429s Executing function for _space_group_symop.seitz_matrix: 429s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 429s Function passed variables '+x,+y,+z' 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Function passed variables '1/2-x,1/2+y,-z' 429s Multiply 1 and 1 429s Multiply -1 and 1 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply -1 and 1 429s Function passed variables '-x,-y,-z' 429s Multiply -1 and 1 429s Multiply -1 and 1 429s Multiply -1 and 1 429s Function passed variables '1/2+x,1/2-y,+z' 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply -1 and 1 429s Multiply 1 and 1 429s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 429s _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'] 429s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s 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']} 429s 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]]] 429s 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]] 429s 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]] 429s 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]] 429s 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]] 429s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 429s _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'] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s 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']} 429s 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]]] 429s 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] 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 429s Aliases for _space_group_symop.t: [] 429s Executing function for _space_group_symop.t: 429s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Function passed variables array([[1., 0., 0., 0.], 429s [0., 1., 0., 0.], 429s [0., 0., 1., 0.], 429s [0., 0., 0., 1.]]) 429s Function passed variables array([[-1. , 0. , 0. , 0.5], 429s [ 0. , 1. , 0. , 0.5], 429s [ 0. , 0. , -1. , 0. ], 429s [ 0. , 0. , 0. , 1. ]]) 429s Function passed variables array([[-1., 0., 0., 0.], 429s [ 0., -1., 0., 0.], 429s [ 0., 0., -1., 0.], 429s [ 0., 0., 0., 1.]]) 429s Function passed variables array([[ 1. , 0. , 0. , 0.5], 429s [ 0. , -1. , 0. , 0.5], 429s [ 0. , 0. , 1. , 0. ], 429s [ 0. , 0. , 0. , 1. ]]) 429s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 429s _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'] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s 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']} 429s 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]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 429s Aliases for _space_group.multiplicity: [] 429s Executing function for _space_group.multiplicity: 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Set _space_group.multiplicity to derived value 4 429s Function passed variables [0.4009, 0.5162, 0.229] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.2501, 0.5707, 0.6014] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.417, 0.693, 0.4954] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.3145, 0.6704, 0.6425] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.2789, 0.7488, 0.8378] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.3417, 0.8529, 0.8859] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.4445, 0.8778, 0.7425] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.4797, 0.7975, 0.5487] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]]xx., [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.4549, 0.6092, 0.2873] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _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]] 429s _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] 429s 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']} 429s 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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s Function passed variables 'c' 429s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 429s _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)'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _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'] 429s _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] 429s Multiply 1.0 and 4.0 429s Function passed variables 'h' 429s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 429s _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)'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 429s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 429s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 429s Turning [12.0, 28.0, 0.0] into string 429s 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']} 429s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 429s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 429s CIF_CORE3.0.06 is a DDLm dictionary 429s Import mode All applied to following frames 429s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s TEMPL_ATTR1.4.08 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 429s COM_VAL1.4.05 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 429s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 429s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 429s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 429s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 429s Doing full dictionary initialisation 429s Target id: _cell.convert_uij_to_betaij 429s Found explicit loop category alias: c for cell 429s Target id: _cell.vector_b 429s Target id: _cell.reciprocal_metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _geom_bond.distance 429s Found explicit loop category alias: b for geom_bond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refln.intensity_calc 429s Target id: _space_group.crystal_system 429s Target id: _cell.reciprocal_vector_a 429s Found explicit loop category alias: c for cell 429s Target id: model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 429s atomlist = list() 429s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 429s 429s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 429s 429s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 429s 429s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 429s 429s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 429s 429s 429s molelist = list() 429s dmin = ciffile['_geom.bond_distance_min'] 429s m = 0 429s n = 0 429s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 429s if m1!=0: 429s continue 429s 429s m = drel_runtime.aug_add(m,1) 429s 429s n = drel_runtime.aug_add(n,1) 429s 429s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 429s 429s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 429s 429s while True: 429s connect = "no" 429s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 429s if m2!=m: 429s continue 429s 429s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 429s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range2: 429s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 429s bxyz,tran = Closest( axyz,a2,ciffile) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 429s 429s if d>dmin and d %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 429s if type not in typelist: 429s typelist = drel_runtime.aug_append(typelist,type) 429s 429s 429s 429s for type in copy(typelist): 429s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 429s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 429s 429s 429s 429s Target id: _refln.a_meas 429s Target id: _refine_ls.f_calc_precision 429s Target id: _atom_site.site_symmetry_multiplicity 429s Found explicit loop category alias: a for atom_site 429s Target id: _cell.metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type_scat.dispersion_imag 429s Found explicit loop category alias: q for atom_type_scat 429s Target id: _diffrn_reflns_transf_matrix.tij 429s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 429s Target id: _diffrn_orient_refln.hkl 429s Found explicit loop category alias: a for diffrn_orient_refln 429s Target id: geom_contact 429s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 429s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for __pi2 in __loop_range2: 429s if ciffile["_model_site.symop"][__pi2]!='1_555': 429s continue 429s 429s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 429s 429s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 429s 429s label = ciffile["_model_site.label"][__pi2] 429s 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range3: 429s 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]) 429s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s tran = list( StarList([i,j,k])) 429s bxyz = drel_runtime.drel_add(axyz,tran) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 429s 429s if dradc: 429s continue 429s 429s 429s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 429s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: _diffrn_standard_refln.hkl 429s Found explicit loop category alias: d for diffrn_standard_refln 429s Target id: _cell.vector_a 429s Target id: _refln.f_meas_su 429s Target id: _atom_sites_cartn_transform.mat_11 429s Target id: _refln.phase_calc 429s Target id: _refln.b_meas 429s Target id: geom_bond 429s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 429s 429s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s Target id: _model_site.cartn_xyz 429s Found explicit loop category alias: m for model_site 429s Target id: _diffrn_reflns.limit_max 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _cell.reciprocal_angle_gamma 429s Found explicit loop category alias: c for cell 429s Target id: _model_site.radius_contact 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _cell.reciprocal_vector_c 429s Found explicit loop category alias: c for cell 429s Target id: _cell.volume 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type.number_in_cell 429s Found explicit loop category alias: t for atom_type 429s Target id: _reflns.limit_min 429s Found explicit loop category alias: t for reflns 429s Target id: _refln.sin_theta_over_lambda 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_length_b 429s Target id: _exptl_crystal.f_000 429s Target id: _geom_angle.value 429s Found explicit loop category alias: a for geom_angle 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _space_group.multiplicity 429s Target id: _refln.f_calc 429s Target id: _diffrn_orient_matrix.ubij 429s Found explicit loop category alias: o for diffrn_orient_matrix 429s Target id: _space_group_symop.t 429s Target id: _space_group_symop.id 429s Target id: _geom_hbond.distance_dh 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.convert_uiso_to_uij 429s Found explicit loop category alias: c for cell 429s Target id: _diffrn_reflns.limit_min 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _refine_diff.density_rms 429s Target id: _refine_ls.r_factor_all 429s Target id: geom_angle 429s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d1 = numpy.linalg.norm( v1) 429s 429s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s __loop_range3 = [a for a in __loop_range3 if a > j] 429s for k in __loop_range3: 429s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 429s continue 429s 429s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d2 = numpy.linalg.norm( v2) 429s 429s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 429s continue 429s 429s 429s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 429s 429s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 429s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 429s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: geom_torsion 429s Syntax error at position 1410, line 52273 token =, value = 429s Surrounding text: .atom_site_label_1 = m1.label 429s .atom_site_label_2 *= m2.label 429s .atom_site_label_3 = m3.label 429s 429s Syntax error in method for geom_torsion; leaving as is 429s ("", 'SyntaxError()') 429s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 429s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 429s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 429s tok = call_errorfunc(self.errorfunc, errtoken, self) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 429s r = errorfunc(token) 429s ^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 429s raise SyntaxError 429s None 429s Target id: _geom_contact.distance 429s Found explicit loop category alias: c for geom_contact 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_site.tensor_beta 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_site_aniso.type_symbol 429s Target id: _refln.f_squared_meas 429s Target id: _reflns.limit_max 429s Found explicit loop category alias: t for reflns 429s Target id: _atom_site.fract_xyz 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_sites_cartn_transform.mat_21 429s Target id: _cell.atomic_mass 429s Target id: _cell.reciprocal_angle_alpha 429s Found explicit loop category alias: c for cell 429s Target id: _exptl_crystal.density_diffrn 429s Target id: _model_site.type_symbol 429s Target id: _exptl_crystal_face.hkl 429s Found explicit loop category alias: f for exptl_crystal_face 429s Target id: _cell.reciprocal_vector_b 429s Found explicit loop category alias: c for cell 429s Target id: _refln.d_spacing 429s Target id: _atom_site.type_symbol 429s Target id: _atom_sites_cartn_transform.mat_23 429s Target id: _model_site.fract_xyz 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.vector_c 429s Target id: _refln.f_complex 429s Found explicit loop category alias: r for refln 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type_scat 429s Target id: _atom_site_aniso.matrix_u 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_length_a 429s Target id: _geom_hbond.angle_dha 429s Found explicit loop category alias: a for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_type_scat.dispersion 429s Found explicit loop category alias: s for atom_type_scat 429s Target id: _model_site.adp_eigen_system 429s Target id: _display_colour.rgb 429s Found explicit loop category alias: c for display_colour 429s Target id: _geom_hbond.distance_ha 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refine_diff.density_max 429s Target id: _atom_sites_cartn_transform.mat_12 429s Target id: _model_site.radius_bond 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _refln.f_squared_calc 429s Target id: _cell.orthogonal_matrix 429s Found explicit loop category alias: c for cell 429s Target id: _space_group_symop.seitz_matrix 429s Target id: _atom_sites_cartn_transform.mat_13 429s Target id: _atom_sites_cartn_transform.mat_33 429s Target id: _atom_sites_fract_transform.matrix 429s Found explicit loop category alias: a for atom_sites_fract_transform 429s Target id: _atom_site_aniso.matrix_b 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_orthogonal_matrix 429s Target id: _space_group_symop.rt 429s Target id: _refln.form_factor_table 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_angle_beta 429s Found explicit loop category alias: c for cell 429s Target id: _refln.a_calc 429s Target id: _atom_type_scat.hi_ang_fox_coeffs 429s Found explicit loop category alias: t for atom_type_scat 429s Target id: _space_group_symop.r 429s Target id: _refln.b_calc 429s Target id: _atom_type_scat.dispersion_real 429s Found explicit loop category alias: q for atom_type_scat 429s 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 }"] 429s 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 }"] 429s 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 }"] 429s 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 }'] 429s 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 }'] 429s 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 }"] 429s 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 }'] 429s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 429s def AtomType (s,ciffile): 429s m = len( s) 429s n = 1 429s 429s if m>1 and s[1] not in '0123456789': 429s n = 2 429s 429s 429s if m>2 and s[2] in '+-': 429s n = 3 429s 429s 429s if m>3 and s[3] in '+-': 429s n = 4 429s 429s 429s AtomType = s[0:n] 429s 429s 429s return AtomType 429s 429s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 429s def SymKey (s,ciffile): 429s if s=='.': 429s n = 1 429s 429s else: 429s n = int( s[0]) 429s 429s SymKey = n 429s 429s 429s return SymKey 429s 429s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 429s def SymLat (s,ciffile): 429s if s[0]==' ': 429s v = StarList([5,5,5]) 429s 429s else: 429s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 429s 429s SymLat = numpy.subtract(v,5) 429s 429s 429s return SymLat 429s 429s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 429s def SeitzFromJones (j,ciffile): 429s joneschrs = "123456xyz/,+- " 429s 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') 429s 429s axis = 0 429s 429s sign = 1 429s 429s inum = 0 429s 429s for i in range(0,numpy.subtract(len( j),1)+1,1): 429s c = j[i] 429s if c not in joneschrs: 429s print( 'illegal char in symmetry xyz') 429s 429s 429s if c==' ': 429s continue 429s 429s 429s if c==',': 429s axis = drel_runtime.aug_add(axis,1) 429s inum = 0 429s 429s sign = 1 429s 429s 429s elif c=='+': 429s sign = drel_runtime.drel_dot(+1,1) 429s 429s elif c=='-': 429s sign = drel_runtime.drel_dot(-1,1) 429s 429s elif c=='x': 429s s[axis,0] = sign 429s 429s elif c=='y': 429s s[axis,1] = sign 429s 429s elif c=='z': 429s s[axis,2] = sign 429s 429s else: 429s if inum==0: 429s m = int( c) 429s 429s if inum==1 and c!='/': 429s print( 'illegal num in symmetry xyz') 429s 429s 429s if inum==2: 429s n = int( c) 429s if n==5: 429s print( 'illegal translation in symmetry xyz') 429s 429s 429s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 429s 429s sign = 1 429s 429s 429s 429s inum = drel_runtime.aug_add(inum,1) 429s 429s 429s 429s 429s 429s SeitzFromJones = s 429s 429s 429s return SeitzFromJones 429s 429s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 429s def Closest (v,w,ciffile): 429s d = numpy.subtract(v,w) 429s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 429s 429s Closest = list( [drel_runtime.drel_add(v,t),t]) 429s 429s 429s return Closest 429s 429s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 429s def Symop (n,t,ciffile): 429s d = drel_runtime.drel_add(t,5) 429s 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])) 429s 429s 429s return Symop 429s 429s Set sub_subject to space_group_symop 429s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 429s def SymEquiv (c,x,ciffile): 429s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 429s 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)) 429s 429s 429s return SymEquiv 429s 429s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 429s All recursive calls will set allow_defaults to False 429s Recursion watch: call stack: ['_refln.F_calc'] 429s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 429s Executing function for _refln.f_calc: 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 429s Aliases for _refln.f_complex: [] 429s Executing function for _refln.f_complex: 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 429s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 429s Executing function for _refln.hkl: 429s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 429s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 429s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 429s Function passed variables 0 0 3 429s Function passed variables 0 1 1 429s Function passed variables 1 1 1 429s Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.index_h'] 429s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 429s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 429s 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']} 429s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 429s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 429s Executing function for _refln.form_factor_table: 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 429s 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'])] 429s Executing function for _refln.sin_theta_over_lambda: 429s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 429s Function passed variables array([0, 0, 3]) 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 429s Aliases for _cell.reciprocal_metric_tensor: [] 429s Executing function for _cell.reciprocal_metric_tensor: 429s 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'] 429s Aliases for _cell.reciprocal_vector_a: [] 429s Executing function for _cell.reciprocal_vector_a: 429s 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'] 429s Aliases for _cell.vector_b: [] 429s Executing function for _cell.vector_b: 429s 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'] 429s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 429s Executing function for _cell.orthogonal_matrix: 429s _cell.length_a: is_value False provide_value True value '11.520(12)' 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s Multiply 11.52 and 0.9998942911478927 429s 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'] 429s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 429s Executing function for _cell.reciprocal_angle_gamma: 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s Multiply 6.123233995736766e-17 and -0.014539825647274367 429s _cell.angle_gamma: is_value False provide_value True value '90.00000' 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s Multiply 1.0 and 0.9998942911478927 429s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 429s Multiply 11.518782234023725 and 1.0 429s _cell.length_a: is_value False provide_value True value '11.520(12)' 429s Multiply -1 and 11.52 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s Multiply -11.52 and 0.9998942911478927 429s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 429s Multiply -11.518782234023725 and -1.6081226496766364e-16 429s _cell.length_b: is_value False provide_value True value '11.210(11)' 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s Multiply 11.21 and 1.0 429s _cell.length_a: is_value False provide_value True value '11.520(12)' 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s Multiply 11.52 and -0.014539825647274367 429s _cell.length_b: is_value False provide_value True value '11.210(11)' 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s Multiply 11.21 and 6.123233995736766e-17 429s _cell.length_c: is_value False provide_value True value '4.920(5)' 429s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 429s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 429s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 429s 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'] 429s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 429s Executing function for _cell.vector_c: 429s _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]] 429s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 429s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 429s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 429s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 429s _cell.volume: is_value False provide_value True value '635.3' 429s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 429s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 429s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 429s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 429s 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'] 429s Aliases for _cell.reciprocal_vector_b: [] 429s Executing function for _cell.reciprocal_vector_b: 429s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 429s 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'] 429s Aliases for _cell.vector_a: [] 429s Executing function for _cell.vector_a: 429s _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]] 429s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 429s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 429s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 429s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 429s _cell.volume: is_value False provide_value True value '635.3' 429s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 429s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 429s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 429s 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'] 429s Aliases for _cell.reciprocal_vector_c: [] 429s Executing function for _cell.reciprocal_vector_c: 429s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 429s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 429s _cell.volume: is_value False provide_value True value '635.3' 429s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 429s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 429s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 429s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 429s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 429s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 429s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 429s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 429s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 429s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 429s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 429s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 429s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 429s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 429s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 429s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 429s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 429s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 429s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 429s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 429s 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, 0.041319824922958936]] 429s 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, 0.041319824922958936]] 429s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 429s Function passed variables array([0, 1, 1]) 429s _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, 0.041319824922958936]] 429s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 429s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 429s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 429s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 429s Function passed variables array([1, 1, 1]) 429s _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, 0.041319824922958936]] 429s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 429s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 429s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 429s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 429s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.index_h'] 429s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 429s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 429s 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']} 429s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 429s Function passed variables 0.30490917676688184 429s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 429s names in cat -> ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source'] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 429s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 429s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 429s Derivation of _diffrn_radiation.probe failed, None returned 429s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 429s Derivation of _refln.form_factor_table failed, None returned 429s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 429s Derivation of _refln.f_complex failed, None returned 429s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 429s All recursive calls will set allow_defaults to True 429s Recursion watch: call stack: ['_refln.F_calc'] 429s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 429s Executing function for _refln.f_calc: 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 429s Aliases for _refln.f_complex: [] 429s Executing function for _refln.f_complex: 429s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 429s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 429s Executing function for _refln.form_factor_table: 429s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 429s Function passed variables 0.30490917676688184 429s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 429s names in cat -> ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source'] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 429s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 429s Set _diffrn_radiation.probe to derived value 'x-ray' 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 429s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 429s Executing function for _atom_type_scat.cromer_mann_coeffs: 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_c: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s 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']} 429s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_a1: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s 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']} 429s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_b1: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s 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']} 429s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_a2: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s 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']} 429s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_b2: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s 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']} 429s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_a3: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s 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']} 429s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_b3: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s 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']} 429s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_a4: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s 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']} 429s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 429s 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'] 429s Aliases for _atom_type_scat.cromer_mann_b4: [] 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 429s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s 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']} 429s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 429s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 429s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 429s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 429s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _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]] 429s 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']} 429s 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]] 429s Multiply -1 and 13.2771 429s Multiply -13.2771 and 0.30490917676688184 429s Multiply -4.048309630851567 and 0.30490917676688184 429s Multiply 3.0485 and 0.29101898981592705 429s Multiply -1 and 5.7011 429s Multiply -5.7011 and 0.30490917676688184 429s Multiply -1.7383177076656702 and 0.30490917676688184 429s Multiply 2.2868 and 0.588587887901539 429s Multiply -1 and 0.3239 429s Multiply -0.3239 and 0.30490917676688184 429s Multiply -0.09876008235479304 and 0.30490917676688184 429s Multiply 1.5463 and 0.9703360197013864 429s Multiply -1 and 32.9089 429s Multiply -32.9089 and 0.30490917676688184 429s Multiply -10.034225607303638 and 0.30490917676688184 429s Multiply 0.867 and 0.04690985632547541 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 20.8439 429s Multiply -20.8439 and 0.30490917676688184 429s Multiply -6.355496389611209 and 0.30490917676688184 429s Multiply 2.31 and 0.1440133648720739 429s Multiply -1 and 10.2075 429s Multiply -10.2075 and 0.30490917676688184 429s Multiply -3.112360421847946 and 0.30490917676688184 429s Multiply 1.02 and 0.3871328922666993 429s Multiply -1 and 0.5687 429s Multiply -0.5687 and 0.30490917676688184 429s Multiply -0.1734018488273257 and 0.30490917676688184 429s Multiply 1.5886 and 0.9485015883890924 429s Multiply -1 and 51.6512 429s Multiply -51.6512 and 0.30490917676688184 429s Multiply -15.748924871021568 and 0.30490917676688184 429s Multiply 0.865 and 0.00821337203135163 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 10.5109 429s Multiply -10.5109 and 0.30490917676688184 429s Multiply -3.2048698660790182 and 0.30490917676688184 429s Multiply 0.493002 and 0.3763656132000125 429s Multiply -1 and 26.1257 429s Multiply -26.1257 and 0.30490917676688184 429s Multiply -7.965965679458525 and 0.30490917676688184 429s Multiply 0.322912 and 0.0881340756126474 429s Multiply -1 and 3.14236 429s Multiply -3.14236 and 0.30490917676688184 429s Multiply -0.9581344007051789 and 0.30490917676688184 429s Multiply 0.140191 and 0.7466610304373589 429s Multiply -1 and 57.7997 429s Multiply -57.7997 and 0.30490917676688184 429s Multiply -17.62365894437274 and 0.30490917676688184 429s Multiply 0.04081 and 0.004637335421289795 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Function passed variables 0.11099266814183358 429s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 429s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4'] 429s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 13.2771 429s Multiply -13.2771 and 0.11099266814183358 429s Multiply -1.4736607541859386 and 0.11099266814183358 429s Multiply 3.0485 and 0.8491108472655889 429s Multiply -1 and 5.7011 429s Multiply -5.7011 and 0.11099266814183358 429s Multiply -0.6327803003434074 and 0.11099266814183358 429s Multiply 2.2868 and 0.9321756896230838 429s Multiply -1 and 0.3239 429s Multiply -0.3239 and 0.11099266814183358 429s Multiply -0.035950525211139894 and 0.11099266814183358 429s Multiply 1.5463 and 0.9960177057338953 429s Multiply -1 and 32.9089 429s Multiply -32.9089 and 0.11099266814183358 429s Multiply -3.6526466166127873 and 0.11099266814183358 429s Multiply 0.867 and 0.6666987436723893 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 20.8439 429s Multiply -20.8439 and 0.11099266814183358 429s Multiply -2.313520075481565 and 0.11099266814183358 429s Multiply 2.31 and 0.7735354603668174 429s Multiply -1 and 10.2075 429s Multiply -10.2075 and 0.11099266814183358 429s Multiply -1.1329576600577662 and 0.11099266814183358 429s Multiply 1.02 and 0.8818352837078964 429s Multiply -1 and 0.5687 429s Multiply -0.5687 and 0.11099266814183358 429s Multiply -0.06312153037226076 and 0.11099266814183358 429s Multiply 1.5886 and 0.9930184579202513 429s Multiply -1 and 51.6512 429s Multiply -51.6512 and 0.11099266814183358 429s Multiply -5.732904500727475 and 0.11099266814183358 429s Multiply 0.865 and 0.5292415332474727 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 10.5109 429s Multiply -10.5109 and 0.11099266814183358 429s Multiply -1.1666328355719984 and 0.11099266814183358 429s Multiply 0.493002 and 0.8785454022227172 429s Multiply -1 and 26.1257 429s Multiply -26.1257 and 0.11099266814183358 429s Multiply -2.8997611500731013 and 0.11099266814183358 429s Multiply 0.322912 and 0.7248052890535747 429s Multiply -1 and 3.14236 429s Multiply -3.14236 and 0.11099266814183358 429s Multiply -0.34877892066217214 and 0.11099266814183358 429s Multiply 0.140191 and 0.9620278265607721 429s Multiply -1 and 57.7997 429s Multiply -57.7997 and 0.11099266814183358 429s Multiply -6.4153429207975385 and 0.11099266814183358 429s Multiply 0.04081 and 0.49063440175116674 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Function passed variables 0.11971570659257974 429s names in cat = {'_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type.key', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo'} 429s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b4'] 429s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 13.2771 429s Multiply -13.2771 and 0.11971570659257974 429s Multiply -1.5894774080003407 and 0.11971570659257974 429s Multiply 3.0485 and 0.8267231443789187 429s Multiply -1 and 5.7011 429s Multiply -5.7011 and 0.11971570659257974 429s Multiply -0.6825112148549564 and 0.11971570659257974 429s Multiply 2.2868 and 0.9215416430914565 429s Multiply -1 and 0.3239 429s Multiply -0.3239 and 0.11971570659257974 429s Multiply -0.03877591736533658 and 0.11971570659257974 429s Multiply 1.5463 and 0.9953686714839597 429s Multiply -1 and 32.9089 429s Multiply -32.9089 and 0.11971570659257974 429s Multiply -3.9397122166845477 and 0.11971570659257974 429s Multiply 0.867 and 0.6239747152965281 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 20.8439 429s Multiply -20.8439 and 0.11971570659257974 429s Multiply -2.495342216645073 and 0.11971570659257974 429s Multiply 2.31 and 0.7417584286682923 429s Multiply -1 and 10.2075 429s Multiply -10.2075 and 0.11971570659257974 429s Multiply -1.2219980750437576 and 0.11971570659257974 429s Multiply 1.02 and 0.8639050923674326 429s Multiply -1 and 0.5687 429s Multiply -0.5687 and 0.11971570659257974 429s Multiply -0.0680823223392001 and 0.11971570659257974 429s Multiply 1.5886 and 0.9918826021322389 429s Multiply -1 and 51.6512 429s Multiply -51.6512 and 0.11971570659257974 429s Multiply -6.183459904354655 and 0.11971570659257974 429s Multiply 0.865 and 0.4769911834315142 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 429s _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]] 429s Multiply -1 and 10.5109 429s Multiply -10.5109 and 0.11971570659257974 429s Multiply -1.2583198204239463 and 0.11971570659257974 429s Multiply 0.493002 and 0.8601567435315477 429s Multiply -1 and 26.1257 429s Multiply -26.1257 and 0.11971570659257974 429s Multiply -3.1276566357257605 and 0.11971570659257974 429s Multiply 0.322912 and 0.6876814038335244 429s Multiply -1 and 3.14236 429s Multiply -3.14236 and 0.11971570659257974 429s Multiply -0.37618984776825887 and 0.11971570659257974 429s Multiply 0.140191 and 0.9559632257698577 429s Multiply -1 and 57.7997 429s Multiply -57.7997 and 0.11971570659257974 429s Multiply -6.919531926339132 and 0.11971570659257974 429s Multiply 0.04081 and 0.43675772011205416 429s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_h'] 429s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 429s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 429s 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']} 429s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 429s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 429s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 429s _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)'] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 429s 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'])] 429s Executing function for _atom_site.site_symmetry_multiplicity: 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 429s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 429s Executing function for _atom_site.fract_xyz: 429s _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)'] 429s _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)'] 429s _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)'] 429s Function passed variables 0.5505 0.6374 0.1605 429s Function passed variables 0.4009 0.5162 0.229 429s Function passed variables 0.2501 0.5707 0.6014 429s Function passed variables 0.417 0.693 0.4954 429s Function passed variables 0.3145 0.6704 0.6425 429s Function passed variables 0.2789 0.7488 0.8378 429s Function passed variables 0.3417 0.8529 0.8859 429s Function passed variables 0.4445 0.8778 0.7425 429s Function passed variables 0.4797 0.7975 0.5487 429s Function passed variables 0.4549 0.6092 0.2873 429s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _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)'] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s 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']} 429s 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]] 429s Function passed variables [0.5505, 0.6374, 0.1605] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.operation_xyz'] 429s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 429s Aliases for _space_group_symop.r: [] 429s Executing function for _space_group_symop.r: 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 429s Aliases for _space_group_symop.seitz_matrix: [] 429s Executing function for _space_group_symop.seitz_matrix: 429s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 429s Function passed variables '+x,+y,+z' 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Function passed variables '1/2-x,1/2+y,-z' 429s Multiply 1 and 1 429s Multiply -1 and 1 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply -1 and 1 429s Function passed variables '-x,-y,-z' 429s Multiply -1 and 1 429s Multiply -1 and 1 429s Multiply -1 and 1 429s Function passed variables '1/2+x,1/2-y,+z' 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply 1 and 1 429s Multiply -1 and 1 429s Multiply 1 and 1 429s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 429s _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'] 429s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s 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']} 429s 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]]] 429s 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]] 429s 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]] 429s 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]] 429s 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]] 429s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 429s _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'] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s 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']} 429s 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]]] 429s 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] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 429s Aliases for _space_group_symop.t: [] 429s Executing function for _space_group_symop.t: 429s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Function passed variables array([[1., 0., 0., 0.], 429s [0., 1., 0., 0.], 429s [0., 0., 1., 0.], 429s [0., 0., 0., 1.]]) 429s Function passed variables array([[-1. , 0. , 0. , 0.5], 429s [ 0. , 1. , 0. , 0.5], 429s [ 0. , 0. , -1. , 0. ], 429s [ 0. , 0. , 0. , 1. ]]) 429s Function passed variables array([[-1., 0., 0., 0.], 429s [ 0., -1., 0., 0.], 429s [ 0., 0., -1., 0.], 429s [ 0., 0., 0., 1.]]) 429s Function passed variables array([[ 1. , 0. , 0. , 0.5], 429s [ 0. , -1. , 0. , 0.5], 429s [ 0. , 0. , 1. , 0. ], 429s [ 0. , 0. , 0. , 1. ]]) 429s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 429s _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'] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s 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']} 429s 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]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 429s Aliases for _space_group.multiplicity: [] 429s Executing function for _space_group.multiplicity: 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Set _space_group.multiplicity to derived value 4 429s Function passed variables [0.4009, 0.5162, 0.229] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.2501, 0.5707, 0.6014] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.417, 0.693, 0.4954] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.3145, 0.6704, 0.6425] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.2789, 0.7488, 0.8378] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.3417, 0.8529, 0.8859] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.4445, 0.8778, 0.7425] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.4797, 0.7975, 0.5487] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables [0.4549, 0.6092, 0.2873] 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _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]] 429s _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] 429s 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']} 429s 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] 429s _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'] 429s Multiply 4.0 and 1.0 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 429s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 429s Executing function for _atom_site.type_symbol: 429s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s Function passed variables 'o1' 429s Function passed variables 'o2' 429s Function passed variables 'o3' 429s Function passed variables 'c1' 429s Function passed variables 'c2' 429s Function passed variables 'c3' 429s Function passed variables 'c4' 429s Function passed variables 'c5' 429s Function passed variables 'c6' 429s Function passed variables 'c7' 429s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 429s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s 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']} 429s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s 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]] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 429s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 429s Executing function for _atom_type_scat.dispersion: 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s Function passed variables 0.047 0.032 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 429s Aliases for _reflns.apply_dispersion_to_fcalc: [] 429s **Tried pullbacks, obtained for reflns {} 429s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 429s Function passed variables 0.017 0.009 429s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 429s Function passed variables 0.0 0.0 429s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 429s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 429s Turning [0.2508, 0.2156, 0.003038] into string 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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']} 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.072055605205534+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 429s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 429s Executing function for _atom_site.tensor_beta: 429s _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)'] 429s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 429s Function passed variables 'o1' 'uani' 0.035 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 429s Aliases for _atom_site_aniso.matrix_u: [] 429s Executing function for _atom_site_aniso.matrix_u: 429s _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)'] 429s _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)'] 429s _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)'] 429s _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)'] 429s _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)'] 429s _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)'] 429s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 429s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 429s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 429s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 429s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 429s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 429s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 429s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 429s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 429s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 429s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_22', '_atom_site_aniso.label'] 429s _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)'] 429s _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]]] 429s 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']} 429s 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]]] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 429s Aliases for _cell.convert_uij_to_betaij: [] 429s Executing function for _cell.convert_uij_to_betaij: 429s Multiply 1.4142 and 3.141592653589793 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 429s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 429s Executing function for _cell.reciprocal_length_a: 429s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 429s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 429s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 429s Executing function for _cell.reciprocal_length_b: 429s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 429s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 429s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 429s Executing function for _cell.reciprocal_length_c: 429s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 429s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 429s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 429s [0. , 0.08920574, 0. ], 429s [0. , 0. , 0.20327278]]) 429s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Multiply matrix([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 429s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 429s [-0.00317061, 0.01307879, -0.00277429], 429s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'o2' 'uiso' 0.033 None 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 429s Aliases for _cell.convert_uiso_to_uij: [] 429s Executing function for _cell.convert_uiso_to_uij: 429s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 429s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 429s Executing function for _cell.reciprocal_angle_beta: 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s _cell.angle_gamma: is_value False provide_value True value '90.00000' 429s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s _cell.angle_gamma: is_value False provide_value True value '90.00000' 429s Multiply 1.0 and 1.0 429s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 429s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 429s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 429s Executing function for _cell.reciprocal_angle_alpha: 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s _cell.angle_gamma: is_value False provide_value True value '90.00000' 429s Multiply -0.014539825647274367 and 6.123233995736766e-17 429s _cell.angle_alpha: is_value False provide_value True value '90.00000' 429s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 429s _cell.angle_gamma: is_value False provide_value True value '90.00000' 429s Multiply 0.9998942911478927 and 1.0 429s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 429s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 429s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 429s 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]] 429s 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]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 429s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 429s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 429s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 429s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 429s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'o3' 'uani' 0.043 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 429s [-0.003, 0.033, -0.007], 429s [ 0.018, -0.007, 0.064]]) 429s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 429s [-0.00118898, 0.01307879, -0.00277429], 429s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c1' 'uani' 0.029 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 429s [ 0. , 0.036, -0.004], 429s [ 0.005, -0.004, 0.023]]) 429s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 429s [ 0. , 0.01426777, -0.00158531], 429s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c2' 'uani' 0.031 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 429s [ 0.003, 0.032, -0.007], 429s [ 0.003, -0.007, 0.035]]) 429s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 429s [ 0.00118898, 0.01268246, -0.00277429], 429s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c3' 'uani' 0.04 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 429s [ 0.011, 0.041, -0.01 ], 429s [ 0.003, -0.01 , 0.035]]) 429s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 429s [ 0.0043596 , 0.0162494 , -0.00396327], 429s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c4' 'uani' 0.045 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 429s [ 0.014, 0.034, -0.01 ], 429s [-0.006, -0.01 , 0.045]]) 429s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 429s [ 0.00554858, 0.01347511, -0.00396327], 429s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c5' 'uani' 0.045 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 429s [ 0.011, 0.042, -0.01 ], 429s [-0.002, -0.01 , 0.035]]) 429s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 429s [ 0.0043596 , 0.01664573, -0.00396327], 429s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c6' 'uani' 0.038 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 429s [ 0.003, 0.026, -0.005], 429s [-0.002, -0.005, 0.044]]) 429s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 429s [ 0.00118898, 0.0103045 , -0.00198163], 429s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Function passed variables 'c7' 'uani' 0.029 None 429s names in cat = {'_atom_site_aniso.B_22', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33'] 429s _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)'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 429s _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]]] 429s _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, 0.9031085251616511]] 429s Multiply array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 429s [ 0.005, 0.028, -0.002], 429s [ 0.006, -0.002, 0.031]]) 429s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 429s [ 0.00198163, 0.01109715, -0.00079265], 429s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 429s [0. , 0.39632687, 0. ], 429s [0. , 0. , 0.90310853]]) 429s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x', '_atom_site.label'] 429s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 429s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s 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']} 429s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 429s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 429s Aliases for _space_group_symop.rt: [] 429s Executing function for _space_group_symop.rt: 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Function passed variables array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Function passed variables array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Function passed variables array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Function passed variables array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 429s _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'] 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s 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']} 429s 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]]] 429s 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]] 429s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 429s Multiply 6.283185307179586 and 0.48150000000000004 429s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 429s Multiply 6.283185307179586 and -0.48150000000000004 429s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 429s Multiply 6.283185307179586 and -0.48150000000000004 429s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 429s Multiply 6.283185307179586 and 0.48150000000000004 429s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.072055605205534+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 429s Multiply 6.283185307179586 and 0.687 429s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 429s Multiply 6.283185307179586 and -0.687 429s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 429s Multiply 6.283185307179586 and -0.687 429s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 429s Multiply 6.283185307179586 and 0.687 429s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.072055605205534+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 429s Multiply 6.283185307179586 and 1.8042000000000002 429s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 429s Multiply 6.283185307179586 and -1.8042000000000002 429s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 429s Multiply 6.283185307179586 and -1.8042000000000002 429s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 429s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 429s Multiply 6.283185307179586 and 1.8042000000000002 429s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 429s Multiply 6.283185307179586 and 1.4862 429s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 429s Multiply 6.283185307179586 and -1.4862 429s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 429s Multiply 6.283185307179586 and -1.4862 429s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 429s Multiply 6.283185307179586 and 1.4862 429s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 429s Multiply 6.283185307179586 and 1.9274999999999998 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 429s Multiply 6.283185307179586 and -1.9274999999999998 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 429s Multiply 6.283185307179586 and -1.9274999999999998 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 429s Multiply 6.283185307179586 and 1.9274999999999998 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 429s Multiply 6.283185307179586 and 2.5134 429s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 429s Multiply 6.283185307179586 and -2.5134 429s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 429s Multiply 6.283185307179586 and -2.5134 429s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 429s Multiply 6.283185307179586 and 2.5134 429s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 429s Multiply 6.283185307179586 and 2.6577 429s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 429s Multiply 6.283185307179586 and -2.6577 429s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 429s Multiply 6.283185307179586 and -2.6577 429s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 429s Multiply 6.283185307179586 and 2.6577 429s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 429s Multiply 6.283185307179586 and 2.2275 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 429s Multiply 6.283185307179586 and -2.2275 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 429s Multiply 6.283185307179586 and -2.2275 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 429s Multiply 6.283185307179586 and 2.2275 429s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 429s Multiply 6.283185307179586 and 1.6461 429s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 429s Multiply 6.283185307179586 and -1.6461 429s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 429s Multiply 6.283185307179586 and -1.6461 429s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 429s Multiply 6.283185307179586 and 1.6461 429s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (2.474040613088555+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 429s Multiply 6.283185307179586 and 0.8619 429s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 429s Multiply 6.283185307179586 and -0.8619 429s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 429s Multiply 6.283185307179586 and -0.8619 429s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 429s Multiply -1 and array([0, 0, 3]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 429s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 429s Multiply 6.283185307179586 and 0.8619 429s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 429s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 429s _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)'] 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (7.136183774059499+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 429s Multiply 6.283185307179586 and 0.7978999999999999 429s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 429s Multiply 6.283185307179586 and 0.9769 429s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 429s Multiply 6.283185307179586 and -0.7978999999999999 429s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 429s Multiply 6.283185307179586 and 0.023100000000000037 429s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (7.136183774059499+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 429s Multiply 6.283185307179586 and 0.7452 429s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 429s Multiply 6.283185307179586 and 0.7872 429s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 429s Multiply 6.283185307179586 and -0.7452 429s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 429s Multiply 6.283185307179586 and 0.21280000000000002 429s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (7.136183774059499+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 429s Multiply 6.283185307179586 and 1.1721 429s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 429s Multiply 6.283185307179586 and 0.46929999999999994 429s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 429s Multiply 6.283185307179586 and -1.1721 429s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 429s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 429s Multiply 6.283185307179586 and 0.5307000000000001 429s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 429s Multiply 6.283185307179586 and 1.1884 429s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 429s Multiply 6.283185307179586 and 0.6976 429s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 429s Multiply 6.283185307179586 and -1.1884 429s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 429s Multiply 6.283185307179586 and 0.30240000000000006 429s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 429s Multiply 6.283185307179586 and 1.3129 429s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 429s Multiply 6.283185307179586 and 0.5278999999999999 429s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 429s Multiply 6.283185307179586 and -1.3129 429s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 429s Multiply 6.283185307179586 and 0.47209999999999996 429s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.972555898138409 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 429s Multiply 6.283185307179586 and 1.5866 429s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.958730971732089 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 429s Multiply 6.283185307179586 and 0.41100000000000014 429s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.972555898138409 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 429s Multiply 6.283185307179586 and -1.5866 429s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.958730971732089 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 429s Multiply 6.283185307179586 and 0.589 429s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 429s Multiply 6.283185307179586 and 1.7388 429s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 429s Multiply 6.283185307179586 and 0.46699999999999997 429s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 429s Multiply 6.283185307179586 and -1.7388 429s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 429s Multiply 6.283185307179586 and 0.533 429s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.972403145927135 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 429s Multiply 6.283185307179586 and 1.6203 429s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 429s Multiply 6.283185307179586 and 0.6353000000000001 429s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.972403145927135 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 429s Multiply 6.283185307179586 and -1.6203 429s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 429s Multiply 6.283185307179586 and 0.3647 429s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 429s Multiply 6.283185307179586 and 1.3462 429s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 429s Multiply 6.283185307179586 and 0.7487999999999999 429s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 429s Multiply 6.283185307179586 and -1.3462 429s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 429s Multiply 6.283185307179586 and 0.2512 429s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.954241951340578+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 429s Multiply 6.283185307179586 and 0.8965 429s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 429s Multiply 6.283185307179586 and 0.8219 429s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 429s Multiply 6.283185307179586 and -0.8965 429s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 429s Multiply -1 and array([0, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 429s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 429s Multiply 6.283185307179586 and 0.17810000000000004 429s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 429s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12', '_atom_site.disorder_group', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site.description', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.occupancy_su', '_atom_site.label', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv'} 429s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.U_iso_or_equiv'] 429s _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)'] 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (7.0055715899384134+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 429s Multiply 6.283185307179586 and 1.3484 429s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 429s Multiply 6.283185307179586 and 0.9264 429s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 429s Multiply 6.283185307179586 and -1.3484 429s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 429s [-0.00122291, 0.00518347, -0.00250548], 429s [ 0.00592163, -0.00250548, 0.03507102]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 429s Multiply 6.283185307179586 and 1.0736 429s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (7.0055715899384134+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 429s Multiply 6.283185307179586 and 1.1461000000000001 429s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 429s Multiply 6.283185307179586 and 0.8863 429s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 429s Multiply 6.283185307179586 and -1.1461000000000001 429s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 429s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 429s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 429s Multiply 6.283185307179586 and 1.1137000000000001 429s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (7.0055715899384134+0.032j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 429s Multiply 6.283185307179586 and 1.4222000000000001 429s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 429s Multiply 6.283185307179586 and 0.7192 429s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 429s Multiply 6.283185307179586 and -1.4222000000000001 429s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 429s [-0.00045859, 0.00518347, -0.00250548], 429s [ 0.00626996, -0.00250548, 0.05219872]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 429s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 429s Multiply 6.283185307179586 and 1.2808000000000002 429s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 429s Multiply 6.283185307179586 and 1.6054 429s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.965677067624235 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 429s Multiply 6.283185307179586 and 0.7806 429s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 429s Multiply 6.283185307179586 and -1.6054 429s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 429s [ 0. , 0.0056547 , -0.0014317 ], 429s [ 0.00174166, -0.0014317 , 0.01875892]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.965677067624235 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 429s Multiply 6.283185307179586 and 1.2194 429s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 429s Multiply 6.283185307179586 and 1.6274 429s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 429s Multiply 6.283185307179586 and 0.7133999999999999 429s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 429s Multiply 6.283185307179586 and -1.6274 429s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 429s [ 0.00045859, 0.0050264 , -0.00250548], 429s [ 0.00104499, -0.00250548, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 429s Multiply 6.283185307179586 and 1.2866 429s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 429s Multiply 6.283185307179586 and 1.8655 429s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 429s Multiply 6.283185307179586 and 0.6321000000000002 429s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 429s Multiply 6.283185307179586 and -1.8655 429s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 429s [ 0.00168151, 0.00644007, -0.00357926], 429s [ 0.00104499, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 429s Multiply 6.283185307179586 and 1.3679 429s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 429s Multiply 6.283185307179586 and 2.0805 429s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 429s Multiply 6.283185307179586 and 0.6253000000000001 429s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 429s Multiply 6.283185307179586 and -2.0805 429s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 429s [ 0.0021401 , 0.00534055, -0.00357926], 429s [-0.00208999, -0.00357926, 0.03670223]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 429s Multiply 6.283185307179586 and 1.3747 429s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 429s Multiply 6.283185307179586 and 2.0648 429s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 429s Multiply 6.283185307179586 and 0.6908 429s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 429s Multiply 6.283185307179586 and -2.0648 429s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 429s [ 0.00168151, 0.00659715, -0.00357926], 429s [-0.00069666, -0.00357926, 0.02854618]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 429s Multiply 6.283185307179586 and 1.3092000000000001 429s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 429s Multiply 6.283185307179586 and 1.8259 429s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 429s Multiply 6.283185307179586 and 0.7690999999999999 429s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 429s Multiply 6.283185307179586 and -1.8259 429s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 429s [ 0.00045859, 0.00408395, -0.00178963], 429s [-0.00069666, -0.00178963, 0.03588662]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 429s Multiply 6.283185307179586 and 1.2309 429s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 429s _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] 429s _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'] 429s Multiply 4.0 and 1.0 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 429s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 429s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 429s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 429s _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'] 429s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 429s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 429s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 429s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 429s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 429s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 429s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 429s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 429s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 429s _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]] 429s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 429s 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)] 429s Multiply 4.0 and (4.815547239854071+0.009j) 429s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 429s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 429s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) 429s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[1., 0., 0.], 429s [0., 1., 0.], 429s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 429s Multiply 6.283185307179586 and 1.3514 429s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., 1., 0.], 429s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 429s Multiply 6.283185307179586 and 0.8669999999999999 429s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) 429s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[-1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 429s Multiply 6.283185307179586 and -1.3514 429s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 429s Multiply -1 and array([1, 1, 1]) 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 429s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 429s [ 0.00076432, 0.0043981 , -0.00071585], 429s [ 0.00208999, -0.00071585, 0.02528376]]) 429s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) 429s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 429s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 429s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 429s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 429s Multiply array([[ 1., 0., 0.], 429s [ 0., -1., 0.], 429s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 429s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 429s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 429s Multiply 6.283185307179586 and 1.133 429s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 429s _space_group.multiplicity: is_value True provide_value True value 4 429s Adding _refln.f_complex, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.form_factor_table'] 429s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 429s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 429s 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']} 429s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 429s Function passed variables (-24.483011935688943-0.14531513873147284j) 429s Function passed variables (-32.10013070476691-0.022105624142555236j) 429s Function passed variables (6.968572973478574+0.03567944175180271j) 429s Adding _refln.f_calc, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.f_complex', '_refln.index_h', '_refln.form_factor_table'] 429s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 429s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 429s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 429s 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']} 429s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 429s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 429s CIF_CORE3.0.06 is a DDLm dictionary 429s Import mode All applied to following frames 429s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s TEMPL_ATTR1.4.08 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 429s COM_VAL1.4.05 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 429s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 429s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 429s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 429s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 429s Doing full dictionary initialisation 429s Target id: _cell.convert_uij_to_betaij 429s Found explicit loop category alias: c for cell 429s Target id: _cell.vector_b 429s Target id: _cell.reciprocal_metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _geom_bond.distance 429s Found explicit loop category alias: b for geom_bond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refln.intensity_calc 429s Target id: _space_group.crystal_system 429s Target id: _cell.reciprocal_vector_a 429s Found explicit loop category alias: c for cell 429s Target id: model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 429s atomlist = list() 429s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 429s 429s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 429s 429s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 429s 429s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 429s 429s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 429s 429s 429s molelist = list() 429s dmin = ciffile['_geom.bond_distance_min'] 429s m = 0 429s n = 0 429s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 429s if m1!=0: 429s continue 429s 429s m = drel_runtime.aug_add(m,1) 429s 429s n = drel_runtime.aug_add(n,1) 429s 429s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 429s 429s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 429s 429s while True: 429s connect = "no" 429s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 429s if m2!=m: 429s continue 429s 429s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 429s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range2: 429s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 429s bxyz,tran = Closest( axyz,a2,ciffile) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 429s 429s if d>dmin and d %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 429s if type not in typelist: 429s typelist = drel_runtime.aug_append(typelist,type) 429s 429s 429s 429s for type in copy(typelist): 429s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 429s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 429s 429s 429s 429s Target id: _refln.a_meas 429s Target id: _refine_ls.f_calc_precision 429s Target id: _atom_site.site_symmetry_multiplicity 429s Found explicit loop category alias: a for atom_site 429s Target id: _cell.metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type_scat.dispersion_imag 429s Found explicit loop category alias: q for atom_type_scat 429s Target id: _diffrn_reflns_transf_matrix.tij 429s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 429s Target id: _diffrn_orient_refln.hkl 429s Found explicit loop category alias: a for diffrn_orient_refln 429s Target id: geom_contact 429s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 429s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for __pi2 in __loop_range2: 429s if ciffile["_model_site.symop"][__pi2]!='1_555': 429s continue 429s 429s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 429s 429s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 429s 429s label = ciffile["_model_site.label"][__pi2] 429s 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range3: 429s 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]) 429s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s tran = list( StarList([i,j,k])) 429s bxyz = drel_runtime.drel_add(axyz,tran) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 429s 429s if dradc: 429s continue 429s 429s 429s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 429s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: _diffrn_standard_refln.hkl 429s Found explicit loop category alias: d for diffrn_standard_refln 429s Target id: _cell.vector_a 429s Target id: _refln.f_meas_su 429s Target id: _atom_sites_cartn_transform.mat_11 429s Target id: _refln.phase_calc 429s Target id: _refln.b_meas 429s Target id: geom_bond 429s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 429s 429s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s Target id: _model_site.cartn_xyz 429s Found explicit loop category alias: m for model_site 429s Target id: _diffrn_reflns.limit_max 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _cell.reciprocal_angle_gamma 429s Found explicit loop category alias: c for cell 429s Target id: _model_site.radius_contact 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _cell.reciprocal_vector_c 429s Found explicit loop category alias: c for cell 429s Target id: _cell.volume 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type.number_in_cell 429s Found explicit loop category alias: t for atom_type 429s Target id: _reflns.limit_min 429s Found explicit loop category alias: t for reflns 429s Target id: _refln.sin_theta_over_lambda 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_length_b 429s Target id: _exptl_crystal.f_000 429s Target id: _geom_angle.value 429s Found explicit loop category alias: a for geom_angle 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _space_group.multiplicity 429s Target id: _refln.f_calc 429s Target id: _diffrn_orient_matrix.ubij 429s Found explicit loop category alias: o for diffrn_orient_matrix 429s Target id: _space_group_symop.t 429s Target id: _space_group_symop.id 429s Target id: _geom_hbond.distance_dh 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.convert_uiso_to_uij 429s Found explicit loop category alias: c for cell 429s Target id: _diffrn_reflns.limit_min 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _refine_diff.density_rms 429s Target id: _refine_ls.r_factor_all 429s Target id: geom_angle 429s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d1 = numpy.linalg.norm( v1) 429s 429s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s __loop_range3 = [a for a in __loop_range3 if a > j] 429s for k in __loop_range3: 429s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 429s continue 429s 429s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d2 = numpy.linalg.norm( v2) 429s 429s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 429s continue 429s 429s 429s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 429s 429s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 429s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 429s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: geom_torsion 429s Syntax error at position 1410, line 58327 token =, value = 429s Surrounding text: .atom_site_label_1 = m1.label 429s .atom_site_label_2 *= m2.label 429s .atom_site_label_3 = m3.label 429s 429s Syntax error in method for geom_torsion; leaving as is 429s ("", 'SyntaxError()') 429s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 429s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 429s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 429s tok = call_errorfunc(self.errorfunc, errtoken, self) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 429s r = errorfunc(token) 429s ^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 429s raise SyntaxError 429s None 429s Target id: _geom_contact.distance 429s Found explicit loop category alias: c for geom_contact 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_site.tensor_beta 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_site_aniso.type_symbol 429s Target id: _refln.f_squared_meas 429s Target id: _reflns.limit_max 429s Found explicit loop category alias: t for reflns 429s Target id: _atom_site.fract_xyz 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_sites_cartn_transform.mat_21 429s Target id: _cell.atomic_mass 429s Target id: _cell.reciprocal_angle_alpha 429s Found explicit loop category alias: c for cell 429s Target id: _exptl_crystal.density_diffrn 429s Target id: _model_site.type_symbol 429s Target id: _exptl_crystal_face.hkl 429s Found explicit loop category alias: f for exptl_crystal_face 429s Target id: _cell.reciprocal_vector_b 429s Found explicit loop category alias: c for cell 429s Target id: _refln.d_spacing 429s Target id: _atom_site.type_symbol 429s Target id: _atom_sites_cartn_transform.mat_23 429s Target id: _model_site.fract_xyz 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.vector_c 429s Target id: _refln.f_complex 429s Found explicit loop category alias: r for refln 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type_scat 429s Target id: _atom_site_aniso.matrix_u 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_length_a 429s Target id: _geom_hbond.angle_dha 429s Found explicit loop category alias: a for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_type_scat.dispersion 429s Found explicit loop category alias: s for atom_type_scat 429s Target id: _model_site.adp_eigen_system 429s Target id: _display_colour.rgb 429s Found explicit loop category alias: c for display_colour 429s Target id: _geom_hbond.distance_ha 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refine_diff.density_max 429s Target id: _atom_sites_cartn_transform.mat_12 429s Target id: _model_site.radius_bond 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _refln.f_squared_calc 429s Target id: _cell.orthogonal_matrix 429s Found explicit loop category alias: c for cell 429s Target id: _space_group_symop.seitz_matrix 429s Target id: _atom_sites_cartn_transform.mat_13 429s Target id: _atom_sites_cartn_transform.mat_33 429s Target id: _atom_sites_fract_transform.matrix 429s Found explicit loop category alias: a for atom_sites_fract_transform 429s Target id: _atom_site_aniso.matrix_b 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_orthogonal_matrix 429s Target id: _space_group_symop.rt 429s Target id: _refln.form_factor_table 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_angle_beta 429s Found explicit loop category alias: c for cell 429s Target id: _refln.a_calc 429s Target id: _atom_type_scat.hi_ang_fox_coeffs 429s Found explicit loop category alias: t for atom_type_scat 429s Target id: _space_group_symop.r 429s Target id: _refln.b_calc 429s Target id: _atom_type_scat.dispersion_real 429s Found explicit loop category alias: q for atom_type_scat 429s 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 }"] 429s 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 }"] 429s 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 }"] 429s 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 }'] 429s 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 }'] 429s 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 }"] 429s 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 }'] 429s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 429s def AtomType (s,ciffile): 429s m = len( s) 429s n = 1 429s 429s if m>1 and s[1] not in '0123456789': 429s n = 2 429s 429s 429s if m>2 and s[2] in '+-': 429s n = 3 429s 429s 429s if m>3 and s[3] in '+-': 429s n = 4 429s 429s 429s AtomType = s[0:n] 429s 429s 429s return AtomType 429s 429s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 429s def SymKey (s,ciffile): 429s if s=='.': 429s n = 1 429s 429s else: 429s n = int( s[0]) 429s 429s SymKey = n 429s 429s 429s return SymKey 429s 429s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 429s def SymLat (s,ciffile): 429s if s[0]==' ': 429s v = StarList([5,5,5]) 429s 429s else: 429s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 429s 429s SymLat = numpy.subtract(v,5) 429s 429s 429s return SymLat 429s 429s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 429s def SeitzFromJones (j,ciffile): 429s joneschrs = "123456xyz/,+- " 429s 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') 429s 429s axis = 0 429s 429s sign = 1 429s 429s inum = 0 429s 429s for i in range(0,numpy.subtract(len( j),1)+1,1): 429s c = j[i] 429s if c not in joneschrs: 429s print( 'illegal char in symmetry xyz') 429s 429s 429s if c==' ': 429s continue 429s 429s 429s if c==',': 429s axis = drel_runtime.aug_add(axis,1) 429s inum = 0 429s 429s sign = 1 429s 429s 429s elif c=='+': 429s sign = drel_runtime.drel_dot(+1,1) 429s 429s elif c=='-': 429s sign = drel_runtime.drel_dot(-1,1) 429s 429s elif c=='x': 429s s[axis,0] = sign 429s 429s elif c=='y': 429s s[axis,1] = sign 429s 429s elif c=='z': 429s s[axis,2] = sign 429s 429s else: 429s if inum==0: 429s m = int( c) 429s 429s if inum==1 and c!='/': 429s print( 'illegal num in symmetry xyz') 429s 429s 429s if inum==2: 429s n = int( c) 429s if n==5: 429s print( 'illegal translation in symmetry xyz') 429s 429s 429s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 429s 429s sign = 1 429s 429s 429s 429s inum = drel_runtime.aug_add(inum,1) 429s 429s 429s 429s 429s 429s SeitzFromJones = s 429s 429s 429s return SeitzFromJones 429s 429s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 429s def Closest (v,w,ciffile): 429s d = numpy.subtract(v,w) 429s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 429s 429s Closest = list( [drel_runtime.drel_add(v,t),t]) 429s 429s 429s return Closest 429s 429s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 429s def Symop (n,t,ciffile): 429s d = drel_runtime.drel_add(t,5) 429s 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])) 429s 429s 429s return Symop 429s 429s Set sub_subject to space_group_symop 429s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 429s def SymEquiv (c,x,ciffile): 429s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 429s 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)) 429s 429s 429s return SymEquiv 429s 429s CIF_CORE3.0.06 is a DDLm dictionary 429s Import mode All applied to following frames 429s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 429s TEMPL_ATTR1.4.08 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 429s COM_VAL1.4.05 is a DDLm dictionary 429s Import mode All applied to following frames 429s [] 429s Loopable cats:[] 429s Expansion list:{} 429s Expansion cat/obj values: {} 429s Keys for categories{} 429s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 429s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 429s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 429s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 429s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 429s Doing full dictionary initialisation 429s Target id: _cell.convert_uij_to_betaij 429s Found explicit loop category alias: c for cell 429s Target id: _cell.vector_b 429s Target id: _cell.reciprocal_metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _geom_bond.distance 429s Found explicit loop category alias: b for geom_bond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refln.intensity_calc 429s Target id: _space_group.crystal_system 429s Target id: _cell.reciprocal_vector_a 429s Found explicit loop category alias: c for cell 429s Target id: model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 429s atomlist = list() 429s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 429s 429s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 429s 429s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 429s 429s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 429s 429s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 429s 429s 429s molelist = list() 429s dmin = ciffile['_geom.bond_distance_min'] 429s m = 0 429s n = 0 429s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 429s if m1!=0: 429s continue 429s 429s m = drel_runtime.aug_add(m,1) 429s 429s n = drel_runtime.aug_add(n,1) 429s 429s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 429s 429s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 429s 429s while True: 429s connect = "no" 429s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 429s if m2!=m: 429s continue 429s 429s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 429s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range2: 429s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 429s bxyz,tran = Closest( axyz,a2,ciffile) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 429s 429s if d>dmin and d %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_atom_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 429s if type not in typelist: 429s typelist = drel_runtime.aug_append(typelist,type) 429s 429s 429s 429s for type in copy(typelist): 429s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 429s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 429s 429s 429s 429s Target id: _refln.a_meas 429s Target id: _refine_ls.f_calc_precision 429s Target id: _atom_site.site_symmetry_multiplicity 429s Found explicit loop category alias: a for atom_site 429s Target id: _cell.metric_tensor 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type_scat.dispersion_imag 429s Found explicit loop category alias: q for atom_type_scat 429s Target id: _diffrn_reflns_transf_matrix.tij 429s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 429s Target id: _diffrn_orient_refln.hkl 429s Found explicit loop category alias: a for diffrn_orient_refln 429s Target id: geom_contact 429s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for __pi1 in __loop_range1: 429s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 429s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for __pi2 in __loop_range2: 429s if ciffile["_model_site.symop"][__pi2]!='1_555': 429s continue 429s 429s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 429s 429s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 429s 429s label = ciffile["_model_site.label"][__pi2] 429s 429s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_space_group_symop.id'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s for ns in __loop_range3: 429s 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]) 429s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 429s tran = list( StarList([i,j,k])) 429s bxyz = drel_runtime.drel_add(axyz,tran) 429s 429s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 429s 429s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 429s 429s if dradc: 429s continue 429s 429s 429s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 429s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 429s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 429s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: _diffrn_standard_refln.hkl 429s Found explicit loop category alias: d for diffrn_standard_refln 429s Target id: _cell.vector_a 429s Target id: _refln.f_meas_su 429s Target id: _atom_sites_cartn_transform.mat_11 429s Target id: _refln.phase_calc 429s Target id: _refln.b_meas 429s Target id: geom_bond 429s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 429s 429s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 429s 429s 429s 429s 429s 429s 429s Target id: _model_site.cartn_xyz 429s Found explicit loop category alias: m for model_site 429s Target id: _diffrn_reflns.limit_max 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _cell.reciprocal_angle_gamma 429s Found explicit loop category alias: c for cell 429s Target id: _model_site.radius_contact 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _cell.reciprocal_vector_c 429s Found explicit loop category alias: c for cell 429s Target id: _cell.volume 429s Found explicit loop category alias: c for cell 429s Target id: _atom_type.number_in_cell 429s Found explicit loop category alias: t for atom_type 429s Target id: _reflns.limit_min 429s Found explicit loop category alias: t for reflns 429s Target id: _refln.sin_theta_over_lambda 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_length_b 429s Target id: _exptl_crystal.f_000 429s Target id: _geom_angle.value 429s Found explicit loop category alias: a for geom_angle 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _space_group.multiplicity 429s Target id: _refln.f_calc 429s Target id: _diffrn_orient_matrix.ubij 429s Found explicit loop category alias: o for diffrn_orient_matrix 429s Target id: _space_group_symop.t 429s Target id: _space_group_symop.id 429s Target id: _geom_hbond.distance_dh 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.convert_uiso_to_uij 429s Found explicit loop category alias: c for cell 429s Target id: _diffrn_reflns.limit_min 429s Found explicit loop category alias: t for diffrn_reflns 429s Target id: _refine_diff.density_rms 429s Target id: _refine_ls.r_factor_all 429s Target id: geom_angle 429s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 429s dmin = ciffile['_geom.bond_distance_min'] 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range1 = range(len(ciffile[__pycitems[0]])) 429s for i in __loop_range1: 429s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range2 = range(len(ciffile[__pycitems[0]])) 429s for j in __loop_range2: 429s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 429s continue 429s 429s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d1 = numpy.linalg.norm( v1) 429s 429s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 429s continue 429s 429s 429s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 429s 429s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 429s print('names in cat = %s' % repr(__pyallitems)) 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('names in cat -> %s' % repr(__pycitems)) 429s if len(__pycitems)==0: 429s __pydummy = ciffile['_model_site.label'] 429s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 429s print('After category creation, names in cat ->' + repr(__pycitems)) 429s 429s __loop_range3 = range(len(ciffile[__pycitems[0]])) 429s __loop_range3 = [a for a in __loop_range3 if a > j] 429s for k in __loop_range3: 429s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 429s continue 429s 429s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 429s 429s d2 = numpy.linalg.norm( v2) 429s 429s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 429s continue 429s 429s 429s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 429s 429s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 429s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 429s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 429s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 429s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 429s 429s 429s 429s 429s 429s 429s 429s 429s Target id: geom_torsion 429s Syntax error at position 1410, line 64381 token =, value = 429s Surrounding text: .atom_site_label_1 = m1.label 429s .atom_site_label_2 *= m2.label 429s .atom_site_label_3 = m3.label 429s 429s Syntax error in method for geom_torsion; leaving as is 429s ("", 'SyntaxError()') 429s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 429s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 429s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 429s tok = call_errorfunc(self.errorfunc, errtoken, self) 429s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 429s r = errorfunc(token) 429s ^^^^^^^^^^^^^^^^ 429s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 429s raise SyntaxError 429s None 429s Target id: _geom_contact.distance 429s Found explicit loop category alias: c for geom_contact 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_site.tensor_beta 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_site_aniso.type_symbol 429s Target id: _refln.f_squared_meas 429s Target id: _reflns.limit_max 429s Found explicit loop category alias: t for reflns 429s Target id: _atom_site.fract_xyz 429s Found explicit loop category alias: a for atom_site 429s Target id: _atom_sites_cartn_transform.mat_21 429s Target id: _cell.atomic_mass 429s Target id: _cell.reciprocal_angle_alpha 429s Found explicit loop category alias: c for cell 429s Target id: _exptl_crystal.density_diffrn 429s Target id: _model_site.type_symbol 429s Target id: _exptl_crystal_face.hkl 429s Found explicit loop category alias: f for exptl_crystal_face 429s Target id: _cell.reciprocal_vector_b 429s Found explicit loop category alias: c for cell 429s Target id: _refln.d_spacing 429s Target id: _atom_site.type_symbol 429s Target id: _atom_sites_cartn_transform.mat_23 429s Target id: _model_site.fract_xyz 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _cell.vector_c 429s Target id: _refln.f_complex 429s Found explicit loop category alias: r for refln 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type_scat 429s Target id: _atom_site_aniso.matrix_u 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_length_a 429s Target id: _geom_hbond.angle_dha 429s Found explicit loop category alias: a for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _atom_type_scat.dispersion 429s Found explicit loop category alias: s for atom_type_scat 429s Target id: _model_site.adp_eigen_system 429s Target id: _display_colour.rgb 429s Found explicit loop category alias: c for display_colour 429s Target id: _geom_hbond.distance_ha 429s Found explicit loop category alias: g for geom_hbond 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_site 429s Target id: _refine_diff.density_max 429s Target id: _atom_sites_cartn_transform.mat_12 429s Target id: _model_site.radius_bond 429s Found explicit loop category alias: m for model_site 429s Found category used as item tag: subscribing 429s Set sub_subject to atom_type 429s Target id: _refln.f_squared_calc 429s Target id: _cell.orthogonal_matrix 429s Found explicit loop category alias: c for cell 429s Target id: _space_group_symop.seitz_matrix 429s Target id: _atom_sites_cartn_transform.mat_13 429s Target id: _atom_sites_cartn_transform.mat_33 429s Target id: _atom_sites_fract_transform.matrix 429s Found explicit loop category alias: a for atom_sites_fract_transform 429s Target id: _atom_site_aniso.matrix_b 429s Found explicit loop category alias: a for atom_site_aniso 429s Target id: _cell.reciprocal_orthogonal_matrix 429s Target id: _space_group_symop.rt 429s Target id: _refln.form_factor_table 429s Found explicit loop category alias: r for refln 429s Target id: _cell.reciprocal_angle_beta 429s Found explicit loop category alias: c for cell 429s Target id: _refln.a_calc 429s Target id: _atom_type_scat.hi_ang_fox_coeffs 429s Found explicit loop category alias: t for atom_type_scat 429s Target id: _space_group_symop.r 429s Target id: _refln.b_calc 429s Target id: _atom_type_scat.dispersion_real 429s Found explicit loop category alias: q for atom_type_scat 429s 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 }"] 429s 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 }"] 429s 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 }"] 429s 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 }'] 429s 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 }'] 429s 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 }"] 429s 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 }'] 429s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 429s def AtomType (s,ciffile): 429s m = len( s) 429s n = 1 429s 429s if m>1 and s[1] not in '0123456789': 429s n = 2 429s 429s 429s if m>2 and s[2] in '+-': 429s n = 3 429s 429s 429s if m>3 and s[3] in '+-': 429s n = 4 429s 429s 429s AtomType = s[0:n] 429s 429s 429s return AtomType 429s 431s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods). 431s def SymKey (s,ciffile): 431s if s=='.': 431s n = 1 431s 431s else: 431s n = int( s[0]) 431s 431s SymKey = n 431s 431s 431s return SymKey 431s 431s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 431s def SymLat (s,ciffile): 431s if s[0]==' ': 431s v = StarList([5,5,5]) 431s 431s else: 431s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 431s 431s SymLat = numpy.subtract(v,5) 431s 431s 431s return SymLat 431s 431s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 431s def SeitzFromJones (j,ciffile): 431s joneschrs = "123456xyz/,+- " 431s 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') 431s 431s axis = 0 431s 431s sign = 1 431s 431s inum = 0 431s 431s for i in range(0,numpy.subtract(len( j),1)+1,1): 431s c = j[i] 431s if c not in joneschrs: 431s print( 'illegal char in symmetry xyz') 431s 431s 431s if c==' ': 431s continue 431s 431s 431s if c==',': 431s axis = drel_runtime.aug_add(axis,1) 431s inum = 0 431s 431s sign = 1 431s 431s 431s elif c=='+': 431s sign = drel_runtime.drel_dot(+1,1) 431s 431s elif c=='-': 431s sign = drel_runtime.drel_dot(-1,1) 431s 431s elif c=='x': 431s s[axis,0] = sign 431s 431s elif c=='y': 431s s[axis,1] = sign 431s 431s elif c=='z': 431s s[axis,2] = sign 431s 431s else: 431s if inum==0: 431s m = int( c) 431s 431s if inum==1 and c!='/': 431s print( 'illegal num in symmetry xyz') 431s 431s 431s if inum==2: 431s n = int( c) 431s if n==5: 431s print( 'illegal translation in symmetry xyz') 431s 431s 431s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 431s 431s sign = 1 431s 431s 431s 431s inum = drel_runtime.aug_add(inum,1) 431s 431s 431s 431s 431s 431s SeitzFromJones = s 431s 431s 431s return SeitzFromJones 431s 431s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 431s def Closest (v,w,ciffile): 431s d = numpy.subtract(v,w) 431s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 431s 431s Closest = list( [drel_runtime.drel_add(v,t),t]) 431s 431s 431s return Closest 431s 431s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 431s def Symop (n,t,ciffile): 431s d = drel_runtime.drel_add(t,5) 431s 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])) 431s 431s 431s return Symop 431s 431s Set sub_subject to space_group_symop 431s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 431s def SymEquiv (c,x,ciffile): 431s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 431s 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)) 431s 431s 431s return SymEquiv 431s 431s CIF_CORE3.0.06 is a DDLm dictionary 431s Import mode All applied to following frames 431s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 431s TEMPL_ATTR1.4.08 is a DDLm dictionary 431s Import mode All applied to following frames 431s [] 431s Loopable cats:[] 431s Expansion list:{} 431s Expansion cat/obj values: {} 431s Keys for categories{} 431s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 431s COM_VAL1.4.05 is a DDLm dictionary 431s Import mode All applied to following frames 431s [] 431s Loopable cats:[] 431s Expansion list:{} 431s Expansion cat/obj values: {} 431s Keys for categories{} 431s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 431s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 431s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 431s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 431s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 431s Doing full dictionary initialisation 431s Target id: _cell.convert_uij_to_betaij 431s Found explicit loop category alias: c for cell 431s Target id: _cell.vector_b 431s Target id: _cell.reciprocal_metric_tensor 431s Found explicit loop category alias: c for cell 431s Target id: _geom_bond.distance 431s Found explicit loop category alias: b for geom_bond 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_site 431s Target id: _refln.intensity_calc 431s Target id: _space_group.crystal_system 431s Target id: _cell.reciprocal_vector_a 431s Found explicit loop category alias: c for cell 431s Target id: model_site 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_type 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_type 431s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 431s atomlist = list() 431s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_atom_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range1 = range(len(ciffile[__pycitems[0]])) 431s for __pi1 in __loop_range1: 431s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 431s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 431s 431s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 431s 431s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 431s 431s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 431s 431s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 431s 431s 431s molelist = list() 431s dmin = ciffile['_geom.bond_distance_min'] 431s m = 0 431s n = 0 431s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 431s if m1!=0: 431s continue 431s 431s m = drel_runtime.aug_add(m,1) 431s 431s n = drel_runtime.aug_add(n,1) 431s 431s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 431s 431s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 431s 431s while True: 431s connect = "no" 431s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 431s if m2!=m: 431s continue 431s 431s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 431s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 431s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_space_group_symop.id'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range2 = range(len(ciffile[__pycitems[0]])) 431s for ns in __loop_range2: 431s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 431s bxyz,tran = Closest( axyz,a2,ciffile) 431s 431s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 431s 431s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 431s 431s if d>dmin and d %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_atom_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range1 = range(len(ciffile[__pycitems[0]])) 431s for __pi1 in __loop_range1: 431s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 431s if type not in typelist: 431s typelist = drel_runtime.aug_append(typelist,type) 431s 431s 431s 431s for type in copy(typelist): 431s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 431s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 431s 431s 431s 431s Target id: _refln.a_meas 431s Target id: _refine_ls.f_calc_precision 431s Target id: _atom_site.site_symmetry_multiplicity 431s Found explicit loop category alias: a for atom_site 431s Target id: _cell.metric_tensor 431s Found explicit loop category alias: c for cell 431s Target id: _atom_type_scat.dispersion_imag 431s Found explicit loop category alias: q for atom_type_scat 431s Target id: _diffrn_reflns_transf_matrix.tij 431s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 431s Target id: _diffrn_orient_refln.hkl 431s Found explicit loop category alias: a for diffrn_orient_refln 431s Target id: geom_contact 431s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range1 = range(len(ciffile[__pycitems[0]])) 431s for __pi1 in __loop_range1: 431s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 431s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 431s 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range2 = range(len(ciffile[__pycitems[0]])) 431s for __pi2 in __loop_range2: 431s if ciffile["_model_site.symop"][__pi2]!='1_555': 431s continue 431s 431s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 431s 431s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 431s 431s label = ciffile["_model_site.label"][__pi2] 431s 431s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_space_group_symop.id'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range3 = range(len(ciffile[__pycitems[0]])) 431s for ns in __loop_range3: 431s 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]) 431s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 431s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 431s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 431s tran = list( StarList([i,j,k])) 431s bxyz = drel_runtime.drel_add(axyz,tran) 431s 431s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 431s 431s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 431s 431s if dradc: 431s continue 431s 431s 431s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 431s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 431s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 431s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 431s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 431s 431s 431s 431s 431s 431s 431s 431s 431s 431s 431s 431s 431s Target id: _diffrn_standard_refln.hkl 431s Found explicit loop category alias: d for diffrn_standard_refln 431s Target id: _cell.vector_a 431s Target id: _refln.f_meas_su 431s Target id: _atom_sites_cartn_transform.mat_11 431s Target id: _refln.phase_calc 431s Target id: _refln.b_meas 431s Target id: geom_bond 431s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 431s dmin = ciffile['_geom.bond_distance_min'] 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range1 = range(len(ciffile[__pycitems[0]])) 431s for i in __loop_range1: 431s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range2 = range(len(ciffile[__pycitems[0]])) 431s for j in __loop_range2: 431s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 431s continue 431s 431s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 431s 431s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 431s continue 431s 431s 431s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 431s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 431s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 431s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 431s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 431s 431s 431s 431s 431s 431s 431s Target id: _model_site.cartn_xyz 431s Found explicit loop category alias: m for model_site 431s Target id: _diffrn_reflns.limit_max 431s Found explicit loop category alias: t for diffrn_reflns 431s Target id: _cell.reciprocal_angle_gamma 431s Found explicit loop category alias: c for cell 431s Target id: _model_site.radius_contact 431s Found explicit loop category alias: m for model_site 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_type 431s Target id: _cell.reciprocal_vector_c 431s Found explicit loop category alias: c for cell 431s Target id: _cell.volume 431s Found explicit loop category alias: c for cell 431s Target id: _atom_type.number_in_cell 431s Found explicit loop category alias: t for atom_type 431s Target id: _reflns.limit_min 431s Found explicit loop category alias: t for reflns 431s Target id: _refln.sin_theta_over_lambda 431s Found explicit loop category alias: r for refln 431s Target id: _cell.reciprocal_length_b 431s Target id: _exptl_crystal.f_000 431s Target id: _geom_angle.value 431s Found explicit loop category alias: a for geom_angle 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_site 431s Target id: _space_group.multiplicity 431s Target id: _refln.f_calc 431s Target id: _diffrn_orient_matrix.ubij 431s Found explicit loop category alias: o for diffrn_orient_matrix 431s Target id: _space_group_symop.t 431s Target id: _space_group_symop.id 431s Target id: _geom_hbond.distance_dh 431s Found explicit loop category alias: g for geom_hbond 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_site 431s Found category used as item tag: subscribing 431s Set sub_subject to atom_site 431s Target id: _cell.convert_uiso_to_uij 431s Found explicit loop category alias: c for cell 431s Target id: _diffrn_reflns.limit_min 431s Found explicit loop category alias: t for diffrn_reflns 431s Target id: _refine_diff.density_rms 431s Target id: _refine_ls.r_factor_all 431s Target id: geom_angle 431s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 431s dmin = ciffile['_geom.bond_distance_min'] 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range1 = range(len(ciffile[__pycitems[0]])) 431s for i in __loop_range1: 431s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range2 = range(len(ciffile[__pycitems[0]])) 431s for j in __loop_range2: 431s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 431s continue 431s 431s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 431s 431s d1 = numpy.linalg.norm( v1) 431s 431s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 431s continue 431s 431s 431s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 431s 431s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 431s print('names in cat = %s' % repr(__pyallitems)) 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('names in cat -> %s' % repr(__pycitems)) 431s if len(__pycitems)==0: 431s __pydummy = ciffile['_model_site.label'] 431s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 431s print('After category creation, names in cat ->' + repr(__pycitems)) 431s 431s __loop_range3 = range(len(ciffile[__pycitems[0]])) 431s __loop_range3 = [a for a in __loop_range3 if a > j] 431s for k in __loop_range3: 431s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 431s continue 431s 431s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 431s 431s d2 = numpy.linalg.norm( v2) 431s 431s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 431s continue 431s 431s 431s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 431s 431s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 431s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 431s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 431s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 431s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 431s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 431s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 431s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 431s 431s 431s 431s 431s 431s 431s 435s 435s Target id: geom_torsion 435s Syntax error at position 1410, line 70435 token =, value = 435s Surrounding text: .atom_site_label_1 = m1.label 435s .atom_site_label_2 *= m2.label 435s .atom_site_label_3 = m3.label 435s 435s Syntax error in method for geom_torsion; leaving as is 435s ("", 'SyntaxError()') 435s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 435s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 435s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 435s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 435s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 435s tok = call_errorfunc(self.errorfunc, errtoken, self) 435s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 435s r = errorfunc(token) 435s ^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 435s raise SyntaxError 435s None 435s Target id: _geom_contact.distance 435s Found explicit loop category alias: c for geom_contact 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _atom_site.tensor_beta 435s Found explicit loop category alias: a for atom_site 435s Target id: _atom_site_aniso.type_symbol 435s Target id: _refln.f_squared_meas 435s Target id: _reflns.limit_max 435s Found explicit loop category alias: t for reflns 435s Target id: _atom_site.fract_xyz 435s Found explicit loop category alias: a for atom_site 435s Target id: _atom_sites_cartn_transform.mat_21 435s Target id: _cell.atomic_mass 435s Target id: _cell.reciprocal_angle_alpha 435s Found explicit loop category alias: c for cell 435s Target id: _exptl_crystal.density_diffrn 435s Target id: _model_site.type_symbol 435s Target id: _exptl_crystal_face.hkl 435s Found explicit loop category alias: f for exptl_crystal_face 435s Target id: _cell.reciprocal_vector_b 435s Found explicit loop category alias: c for cell 435s Target id: _refln.d_spacing 435s Target id: _atom_site.type_symbol 435s Target id: _atom_sites_cartn_transform.mat_23 435s Target id: _model_site.fract_xyz 435s Found explicit loop category alias: m for model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _cell.vector_c 435s Target id: _refln.f_complex 435s Found explicit loop category alias: r for refln 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type_scat 435s Target id: _atom_site_aniso.matrix_u 435s Found explicit loop category alias: a for atom_site_aniso 435s Target id: _cell.reciprocal_length_a 435s Target id: _geom_hbond.angle_dha 435s Found explicit loop category alias: a for geom_hbond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _atom_type_scat.dispersion 435s Found explicit loop category alias: s for atom_type_scat 435s Target id: _model_site.adp_eigen_system 435s Target id: _display_colour.rgb 435s Found explicit loop category alias: c for display_colour 435s Target id: _geom_hbond.distance_ha 435s Found explicit loop category alias: g for geom_hbond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _refine_diff.density_max 435s Target id: _atom_sites_cartn_transform.mat_12 435s Target id: _model_site.radius_bond 435s Found explicit loop category alias: m for model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s Target id: _refln.f_squared_calc 435s Target id: _cell.orthogonal_matrix 435s Found explicit loop category alias: c for cell 435s Target id: _space_group_symop.seitz_matrix 435s Target id: _atom_sites_cartn_transform.mat_13 435s Target id: _atom_sites_cartn_transform.mat_33 435s Target id: _atom_sites_fract_transform.matrix 435s Found explicit loop category alias: a for atom_sites_fract_transform 435s Target id: _atom_site_aniso.matrix_b 435s Found explicit loop category alias: a for atom_site_aniso 435s Target id: _cell.reciprocal_orthogonal_matrix 435s Target id: _space_group_symop.rt 435s Target id: _refln.form_factor_table 435s Found explicit loop category alias: r for refln 435s Target id: _cell.reciprocal_angle_beta 435s Found explicit loop category alias: c for cell 435s Target id: _refln.a_calc 435s Target id: _atom_type_scat.hi_ang_fox_coeffs 435s Found explicit loop category alias: t for atom_type_scat 435s Target id: _space_group_symop.r 435s Target id: _refln.b_calc 435s Target id: _atom_type_scat.dispersion_real 435s Found explicit loop category alias: q for atom_type_scat 435s 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 }"] 435s 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 }"] 435s 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 }"] 435s 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 }'] 435s 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 }'] 435s 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 }"] 435s 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 }'] 435s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 435s def AtomType (s,ciffile): 435s m = len( s) 435s n = 1 435s 435s if m>1 and s[1] not in '0123456789': 435s n = 2 435s 435s 435s if m>2 and s[2] in '+-': 435s n = 3 435s 435s 435s if m>3 and s[3] in '+-': 435s n = 4 435s 435s 435s AtomType = s[0:n] 435s 435s 435s return AtomType 435s 435s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 435s def SymKey (s,ciffile): 435s if s=='.': 435s n = 1 435s 435s else: 435s n = int( s[0]) 435s 435s SymKey = n 435s 435s 435s return SymKey 435s 435s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 435s def SymLat (s,ciffile): 435s if s[0]==' ': 435s v = StarList([5,5,5]) 435s 435s else: 435s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 435s 435s SymLat = numpy.subtract(v,5) 435s 435s 435s return SymLat 435s 435s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 435s def SeitzFromJones (j,ciffile): 435s joneschrs = "123456xyz/,+- " 435s 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') 435s 435s axis = 0 435s 435s sign = 1 435s 435s inum = 0 435s 435s for i in range(0,numpy.subtract(len( j),1)+1,1): 435s c = j[i] 435s if c not in joneschrs: 435s print( 'illegal char in symmetry xyz') 435s 435s 435s if c==' ': 435s continue 435s 435s 435s if c==',': 435s axis = drel_runtime.aug_add(axis,1) 435s inum = 0 435s 435s sign = 1 435s 435s 435s elif c=='+': 435s sign = drel_runtime.drel_dot(+1,1) 435s 435s elif c=='-': 435s sign = drel_runtime.drel_dot(-1,1) 435s 435s elif c=='x': 435s s[axis,0] = sign 435s 435s elif c=='y': 435s s[axis,1] = sign 435s 435s elif c=='z': 435s s[axis,2] = sign 435s 435s else: 435s if inum==0: 435s m = int( c) 435s 435s if inum==1 and c!='/': 435s print( 'illegal num in symmetry xyz') 435s 435s 435s if inum==2: 435s n = int( c) 435s if n==5: 435s print( 'illegal translation in symmetry xyz') 435s 435s 435s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 435s 435s sign = 1 435s 435s 435s 435s inum = drel_runtime.aug_add(inum,1) 435s 435s 435s 435s 435s 435s SeitzFromJones = s 435s 435s 435s return SeitzFromJones 435s 435s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 435s def Closest (v,w,ciffile): 435s d = numpy.subtract(v,w) 435s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 435s 435s Closest = list( [drel_runtime.drel_add(v,t),t]) 435s 435s 435s return Closest 435s 435s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 435s def Symop (n,t,ciffile): 435s d = drel_runtime.drel_add(t,5) 435s 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])) 435s 435s 435s return Symop 435s 435s Set sub_subject to space_group_symop 435s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 435s def SymEquiv (c,x,ciffile): 435s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 435s 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)) 435s 435s 435s return SymEquiv 435s 435s CIF_CORE3.0.06 is a DDLm dictionary 435s Import mode All applied to following frames 435s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 435s TEMPL_ATTR1.4.08 is a DDLm dictionary 435s Import mode All applied to following frames 435s [] 435s Loopable cats:[] 435s Expansion list:{} 435s Expansion cat/obj values: {} 435s Keys for categories{} 435s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 435s COM_VAL1.4.05 is a DDLm dictionary 435s Import mode All applied to following frames 435s [] 435s Loopable cats:[] 435s Expansion list:{} 435s Expansion cat/obj values: {} 435s Keys for categories{} 435s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 435s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 435s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 435s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 435s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 435s Doing full dictionary initialisation 435s Target id: _cell.convert_uij_to_betaij 435s Found explicit loop category alias: c for cell 435s Target id: _cell.vector_b 435s Target id: _cell.reciprocal_metric_tensor 435s Found explicit loop category alias: c for cell 435s Target id: _geom_bond.distance 435s Found explicit loop category alias: b for geom_bond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _refln.intensity_calc 435s Target id: _space_group.crystal_system 435s Target id: _cell.reciprocal_vector_a 435s Found explicit loop category alias: c for cell 435s Target id: model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 435s atomlist = list() 435s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_atom_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for __pi1 in __loop_range1: 435s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 435s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 435s 435s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 435s 435s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 435s 435s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 435s 435s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 435s 435s 435s molelist = list() 435s dmin = ciffile['_geom.bond_distance_min'] 435s m = 0 435s n = 0 435s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 435s if m1!=0: 435s continue 435s 435s m = drel_runtime.aug_add(m,1) 435s 435s n = drel_runtime.aug_add(n,1) 435s 435s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 435s 435s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 435s 435s while True: 435s connect = "no" 435s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 435s if m2!=m: 435s continue 435s 435s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 435s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 435s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_space_group_symop.id'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for ns in __loop_range2: 435s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 435s bxyz,tran = Closest( axyz,a2,ciffile) 435s 435s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 435s 435s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 435s 435s if d>dmin and d %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_atom_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for __pi1 in __loop_range1: 435s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 435s if type not in typelist: 435s typelist = drel_runtime.aug_append(typelist,type) 435s 435s 435s 435s for type in copy(typelist): 435s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 435s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 435s 435s 435s 435s Target id: _refln.a_meas 435s Target id: _refine_ls.f_calc_precision 435s Target id: _atom_site.site_symmetry_multiplicity 435s Found explicit loop category alias: a for atom_site 435s Target id: _cell.metric_tensor 435s Found explicit loop category alias: c for cell 435s Target id: _atom_type_scat.dispersion_imag 435s Found explicit loop category alias: q for atom_type_scat 435s Target id: _diffrn_reflns_transf_matrix.tij 435s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 435s Target id: _diffrn_orient_refln.hkl 435s Found explicit loop category alias: a for diffrn_orient_refln 435s Target id: geom_contact 435s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for __pi1 in __loop_range1: 435s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 435s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 435s 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for __pi2 in __loop_range2: 435s if ciffile["_model_site.symop"][__pi2]!='1_555': 435s continue 435s 435s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 435s 435s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 435s 435s label = ciffile["_model_site.label"][__pi2] 435s 435s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_space_group_symop.id'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range3 = range(len(ciffile[__pycitems[0]])) 435s for ns in __loop_range3: 435s 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]) 435s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 435s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 435s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 435s tran = list( StarList([i,j,k])) 435s bxyz = drel_runtime.drel_add(axyz,tran) 435s 435s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 435s 435s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 435s 435s if dradc: 435s continue 435s 435s 435s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 435s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 435s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 435s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 435s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s Target id: _diffrn_standard_refln.hkl 435s Found explicit loop category alias: d for diffrn_standard_refln 435s Target id: _cell.vector_a 435s Target id: _refln.f_meas_su 435s Target id: _atom_sites_cartn_transform.mat_11 435s Target id: _refln.phase_calc 435s Target id: _refln.b_meas 435s Target id: geom_bond 435s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 435s dmin = ciffile['_geom.bond_distance_min'] 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for i in __loop_range1: 435s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for j in __loop_range2: 435s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 435s continue 435s 435s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 435s 435s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 435s continue 435s 435s 435s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 435s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 435s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 435s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 435s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 435s 435s 435s 435s 435s 435s 435s Target id: _model_site.cartn_xyz 435s Found explicit loop category alias: m for model_site 435s Target id: _diffrn_reflns.limit_max 435s Found explicit loop category alias: t for diffrn_reflns 435s Target id: _cell.reciprocal_angle_gamma 435s Found explicit loop category alias: c for cell 435s Target id: _model_site.radius_contact 435s Found explicit loop category alias: m for model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s Target id: _cell.reciprocal_vector_c 435s Found explicit loop category alias: c for cell 435s Target id: _cell.volume 435s Found explicit loop category alias: c for cell 435s Target id: _atom_type.number_in_cell 435s Found explicit loop category alias: t for atom_type 435s Target id: _reflns.limit_min 435s Found explicit loop category alias: t for reflns 435s Target id: _refln.sin_theta_over_lambda 435s Found explicit loop category alias: r for refln 435s Target id: _cell.reciprocal_length_b 435s Target id: _exptl_crystal.f_000 435s Target id: _geom_angle.value 435s Found explicit loop category alias: a for geom_angle 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _space_group.multiplicity 435s Target id: _refln.f_calc 435s Target id: _diffrn_orient_matrix.ubij 435s Found explicit loop category alias: o for diffrn_orient_matrix 435s Target id: _space_group_symop.t 435s Target id: _space_group_symop.id 435s Target id: _geom_hbond.distance_dh 435s Found explicit loop category alias: g for geom_hbond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _cell.convert_uiso_to_uij 435s Found explicit loop category alias: c for cell 435s Target id: _diffrn_reflns.limit_min 435s Found explicit loop category alias: t for diffrn_reflns 435s Target id: _refine_diff.density_rms 435s Target id: _refine_ls.r_factor_all 435s Target id: geom_angle 435s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 435s dmin = ciffile['_geom.bond_distance_min'] 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for i in __loop_range1: 435s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for j in __loop_range2: 435s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 435s continue 435s 435s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 435s 435s d1 = numpy.linalg.norm( v1) 435s 435s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 435s continue 435s 435s 435s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 435s 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range3 = range(len(ciffile[__pycitems[0]])) 435s __loop_range3 = [a for a in __loop_range3 if a > j] 435s for k in __loop_range3: 435s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 435s continue 435s 435s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 435s 435s d2 = numpy.linalg.norm( v2) 435s 435s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 435s continue 435s 435s 435s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 435s 435s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 435s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 435s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 435s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 435s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 435s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 435s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 435s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 435s 435s 435s 435s 435s 435s 435s 435s 435s Target id: geom_torsion 435s Syntax error at position 1410, line 76489 token =, value = 435s Surrounding text: .atom_site_label_1 = m1.label 435s .atom_site_label_2 *= m2.label 435s .atom_site_label_3 = m3.label 435s 435s Syntax error in method for geom_torsion; leaving as is 435s ("", 'SyntaxError()') 435s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 435s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 435s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 435s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 435s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 435s tok = call_errorfunc(self.errorfunc, errtoken, self) 435s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 435s r = errorfunc(token) 435s ^^^^^^^^^^^^^^^^ 435s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 435s raise SyntaxError 435s None 435s Target id: _geom_contact.distance 435s Found explicit loop category alias: c for geom_contact 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _atom_site.tensor_beta 435s Found explicit loop category alias: a for atom_site 435s Target id: _atom_site_aniso.type_symbol 435s Target id: _refln.f_squared_meas 435s Target id: _reflns.limit_max 435s Found explicit loop category alias: t for reflns 435s Target id: _atom_site.fract_xyz 435s Found explicit loop category alias: a for atom_site 435s Target id: _atom_sites_cartn_transform.mat_21 435s Target id: _cell.atomic_mass 435s Target id: _cell.reciprocal_angle_alpha 435s Found explicit loop category alias: c for cell 435s Target id: _exptl_crystal.density_diffrn 435s Target id: _model_site.type_symbol 435s Target id: _exptl_crystal_face.hkl 435s Found explicit loop category alias: f for exptl_crystal_face 435s Target id: _cell.reciprocal_vector_b 435s Found explicit loop category alias: c for cell 435s Target id: _refln.d_spacing 435s Target id: _atom_site.type_symbol 435s Target id: _atom_sites_cartn_transform.mat_23 435s Target id: _model_site.fract_xyz 435s Found explicit loop category alias: m for model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _cell.vector_c 435s Target id: _refln.f_complex 435s Found explicit loop category alias: r for refln 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type_scat 435s Target id: _atom_site_aniso.matrix_u 435s Found explicit loop category alias: a for atom_site_aniso 435s Target id: _cell.reciprocal_length_a 435s Target id: _geom_hbond.angle_dha 435s Found explicit loop category alias: a for geom_hbond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _atom_type_scat.dispersion 435s Found explicit loop category alias: s for atom_type_scat 435s Target id: _model_site.adp_eigen_system 435s Target id: _display_colour.rgb 435s Found explicit loop category alias: c for display_colour 435s Target id: _geom_hbond.distance_ha 435s Found explicit loop category alias: g for geom_hbond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _refine_diff.density_max 435s Target id: _atom_sites_cartn_transform.mat_12 435s Target id: _model_site.radius_bond 435s Found explicit loop category alias: m for model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s Target id: _refln.f_squared_calc 435s Target id: _cell.orthogonal_matrix 435s Found explicit loop category alias: c for cell 435s Target id: _space_group_symop.seitz_matrix 435s Target id: _atom_sites_cartn_transform.mat_13 435s Target id: _atom_sites_cartn_transform.mat_33 435s Target id: _atom_sites_fract_transform.matrix 435s Found explicit loop category alias: a for atom_sites_fract_transform 435s Target id: _atom_site_aniso.matrix_b 435s Found explicit loop category alias: a for atom_site_aniso 435s Target id: _cell.reciprocal_orthogonal_matrix 435s Target id: _space_group_symop.rt 435s Target id: _refln.form_factor_table 435s Found explicit loop category alias: r for refln 435s Target id: _cell.reciprocal_angle_beta 435s Found explicit loop category alias: c for cell 435s Target id: _refln.a_calc 435s Target id: _atom_type_scat.hi_ang_fox_coeffs 435s Found explicit loop category alias: t for atom_type_scat 435s Target id: _space_group_symop.r 435s Target id: _refln.b_calc 435s Target id: _atom_type_scat.dispersion_real 435s Found explicit loop category alias: q for atom_type_scat 435s 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 }"] 435s 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 }"] 435s 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 }"] 435s 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 }'] 435s 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 }'] 435s 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 }"] 435s 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 }'] 435s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 435s def AtomType (s,ciffile): 435s m = len( s) 435s n = 1 435s 435s if m>1 and s[1] not in '0123456789': 435s n = 2 435s 435s 435s if m>2 and s[2] in '+-': 435s n = 3 435s 435s 435s if m>3 and s[3] in '+-': 435s n = 4 435s 435s 435s AtomType = s[0:n] 435s 435s 435s return AtomType 435s 435s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 435s def SymKey (s,ciffile): 435s if s=='.': 435s n = 1 435s 435s else: 435s n = int( s[0]) 435s 435s SymKey = n 435s 435s 435s return SymKey 435s 435s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 435s def SymLat (s,ciffile): 435s if s[0]==' ': 435s v = StarList([5,5,5]) 435s 435s else: 435s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 435s 435s SymLat = numpy.subtract(v,5) 435s 435s 435s return SymLat 435s 435s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 435s def SeitzFromJones (j,ciffile): 435s joneschrs = "123456xyz/,+- " 435s 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') 435s 435s axis = 0 435s 435s sign = 1 435s 435s inum = 0 435s 435s for i in range(0,numpy.subtract(len( j),1)+1,1): 435s c = j[i] 435s if c not in joneschrs: 435s print( 'illegal char in symmetry xyz') 435s 435s 435s if c==' ': 435s continue 435s 435s 435s if c==',': 435s axis = drel_runtime.aug_add(axis,1) 435s inum = 0 435s 435s sign = 1 435s 435s 435s elif c=='+': 435s sign = drel_runtime.drel_dot(+1,1) 435s 435s elif c=='-': 435s sign = drel_runtime.drel_dot(-1,1) 435s 435s elif c=='x': 435s s[axis,0] = sign 435s 435s elif c=='y': 435s s[axis,1] = sign 435s 435s elif c=='z': 435s s[axis,2] = sign 435s 435s else: 435s if inum==0: 435s m = int( c) 435s 435s if inum==1 and c!='/': 435s print( 'illegal num in symmetry xyz') 435s 435s 435s if inum==2: 435s n = int( c) 435s if n==5: 435s print( 'illegal translation in symmetry xyz') 435s 435s 435s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 435s 435s sign = 1 435s 435s 435s 435s inum = drel_runtime.aug_add(inum,1) 435s 435s 435s 435s 435s 435s SeitzFromJones = s 435s 435s 435s return SeitzFromJones 435s 435s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 435s def Closest (v,w,ciffile): 435s d = numpy.subtract(v,w) 435s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 435s 435s Closest = list( [drel_runtime.drel_add(v,t),t]) 435s 435s 435s return Closest 435s 435s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 435s def Symop (n,t,ciffile): 435s d = drel_runtime.drel_add(t,5) 435s 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])) 435s 435s 435s return Symop 435s 435s Set sub_subject to space_group_symop 435s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 435s def SymEquiv (c,x,ciffile): 435s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 435s 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)) 435s 435s 435s return SymEquiv 435s 435s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 435s _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)'] 435s _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)'] 435s _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)'] 435s _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)'] 435s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 435s _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'] 435s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 435s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 435s _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)'] 435s _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)'] 435s _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)'] 435s _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)'] 435s _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)'] 435s _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)'] 435s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 435s CIF_CORE3.0.06 is a DDLm dictionary 435s Import mode All applied to following frames 435s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 435s TEMPL_ATTR1.4.08 is a DDLm dictionary 435s Import mode All applied to following frames 435s [] 435s Loopable cats:[] 435s Expansion list:{} 435s Expansion cat/obj values: {} 435s Keys for categories{} 435s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 435s COM_VAL1.4.05 is a DDLm dictionary 435s Import mode All applied to following frames 435s [] 435s Loopable cats:[] 435s Expansion list:{} 435s Expansion cat/obj values: {} 435s Keys for categories{} 435s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 435s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 435s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 435s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 435s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 435s Doing full dictionary initialisation 435s Target id: _cell.convert_uij_to_betaij 435s Found explicit loop category alias: c for cell 435s Target id: _cell.vector_b 435s Target id: _cell.reciprocal_metric_tensor 435s Found explicit loop category alias: c for cell 435s Target id: _geom_bond.distance 435s Found explicit loop category alias: b for geom_bond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _refln.intensity_calc 435s Target id: _space_group.crystal_system 435s Target id: _cell.reciprocal_vector_a 435s Found explicit loop category alias: c for cell 435s Target id: model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 435s atomlist = list() 435s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_atom_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for __pi1 in __loop_range1: 435s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 435s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 435s 435s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 435s 435s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 435s 435s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 435s 435s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 435s 435s 435s molelist = list() 435s dmin = ciffile['_geom.bond_distance_min'] 435s m = 0 435s n = 0 435s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 435s if m1!=0: 435s continue 435s 435s m = drel_runtime.aug_add(m,1) 435s 435s n = drel_runtime.aug_add(n,1) 435s 435s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 435s 435s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 435s 435s while True: 435s connect = "no" 435s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 435s if m2!=m: 435s continue 435s 435s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 435s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 435s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_space_group_symop.id'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for ns in __loop_range2: 435s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 435s bxyz,tran = Closest( axyz,a2,ciffile) 435s 435s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 435s 435s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 435s 435s if d>dmin and d %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_atom_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for __pi1 in __loop_range1: 435s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 435s if type not in typelist: 435s typelist = drel_runtime.aug_append(typelist,type) 435s 435s 435s 435s for type in copy(typelist): 435s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 435s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 435s 435s 435s 435s Target id: _refln.a_meas 435s Target id: _refine_ls.f_calc_precision 435s Target id: _atom_site.site_symmetry_multiplicity 435s Found explicit loop category alias: a for atom_site 435s Target id: _cell.metric_tensor 435s Found explicit loop category alias: c for cell 435s Target id: _atom_type_scat.dispersion_imag 435s Found explicit loop category alias: q for atom_type_scat 435s Target id: _diffrn_reflns_transf_matrix.tij 435s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 435s Target id: _diffrn_orient_refln.hkl 435s Found explicit loop category alias: a for diffrn_orient_refln 435s Target id: geom_contact 435s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for __pi1 in __loop_range1: 435s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 435s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 435s 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for __pi2 in __loop_range2: 435s if ciffile["_model_site.symop"][__pi2]!='1_555': 435s continue 435s 435s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 435s 435s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 435s 435s label = ciffile["_model_site.label"][__pi2] 435s 435s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_space_group_symop.id'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range3 = range(len(ciffile[__pycitems[0]])) 435s for ns in __loop_range3: 435s 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]) 435s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 435s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 435s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 435s tran = list( StarList([i,j,k])) 435s bxyz = drel_runtime.drel_add(axyz,tran) 435s 435s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 435s 435s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 435s 435s if dradc: 435s continue 435s 435s 435s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 435s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 435s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 435s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 435s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s 435s ..s 435s Target id: _diffrn_standard_refln.hkl 435s Found explicit loop category alias: d for diffrn_standard_refln 435s Target id: _cell.vector_a 435s Target id: _refln.f_meas_su 435s Target id: _atom_sites_cartn_transform.mat_11 435s Target id: _refln.phase_calc 435s Target id: _refln.b_meas 435s Target id: geom_bond 435s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 435s dmin = ciffile['_geom.bond_distance_min'] 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for i in __loop_range1: 435s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for j in __loop_range2: 435s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 435s continue 435s 435s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 435s 435s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 435s continue 435s 435s 435s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 435s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 435s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 435s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 435s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 435s 435s 435s 435s 435s 435s 435s Target id: _model_site.cartn_xyz 435s Found explicit loop category alias: m for model_site 435s Target id: _diffrn_reflns.limit_max 435s Found explicit loop category alias: t for diffrn_reflns 435s Target id: _cell.reciprocal_angle_gamma 435s Found explicit loop category alias: c for cell 435s Target id: _model_site.radius_contact 435s Found explicit loop category alias: m for model_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_type 435s Target id: _cell.reciprocal_vector_c 435s Found explicit loop category alias: c for cell 435s Target id: _cell.volume 435s Found explicit loop category alias: c for cell 435s Target id: _atom_type.number_in_cell 435s Found explicit loop category alias: t for atom_type 435s Target id: _reflns.limit_min 435s Found explicit loop category alias: t for reflns 435s Target id: _refln.sin_theta_over_lambda 435s Found explicit loop category alias: r for refln 435s Target id: _cell.reciprocal_length_b 435s Target id: _exptl_crystal.f_000 435s Target id: _geom_angle.value 435s Found explicit loop category alias: a for geom_angle 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _space_group.multiplicity 435s Target id: _refln.f_calc 435s Target id: _diffrn_orient_matrix.ubij 435s Found explicit loop category alias: o for diffrn_orient_matrix 435s Target id: _space_group_symop.t 435s Target id: _space_group_symop.id 435s Target id: _geom_hbond.distance_dh 435s Found explicit loop category alias: g for geom_hbond 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Found category used as item tag: subscribing 435s Set sub_subject to atom_site 435s Target id: _cell.convert_uiso_to_uij 435s Found explicit loop category alias: c for cell 435s Target id: _diffrn_reflns.limit_min 435s Found explicit loop category alias: t for diffrn_reflns 435s Target id: _refine_diff.density_rms 435s Target id: _refine_ls.r_factor_all 435s Target id: geom_angle 435s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 435s dmin = ciffile['_geom.bond_distance_min'] 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range1 = range(len(ciffile[__pycitems[0]])) 435s for i in __loop_range1: 435s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range2 = range(len(ciffile[__pycitems[0]])) 435s for j in __loop_range2: 435s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 435s continue 435s 435s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 435s 435s d1 = numpy.linalg.norm( v1) 435s 435s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 435s continue 435s 435s 435s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 435s 435s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 435s print('names in cat = %s' % repr(__pyallitems)) 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('names in cat -> %s' % repr(__pycitems)) 435s if len(__pycitems)==0: 435s __pydummy = ciffile['_model_site.label'] 435s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 435s print('After category creation, names in cat ->' + repr(__pycitems)) 435s 435s __loop_range3 = range(len(ciffile[__pycitems[0]])) 435s __loop_range3 = [a for a in __loop_range3 if a > j] 435s for k in __loop_range3: 435s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 435s continue 435s 435s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 435s 435s d2 = numpy.linalg.norm( v2) 435s 435s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 435s continue 435s 435s 435s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 435s 435s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 435s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 435s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 435s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 435s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 435s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 435s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 435s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 435s 435s 435s 435s 435s 435s 435s 437s 437s Target id: geom_torsion 437s Syntax error at position 1410, line 82543 token =, value = 437s Surrounding text: .atom_site_label_1 = m1.label 437s .atom_site_label_2 *= m2.label 437s .atom_site_label_3 = m3.label 437s 437s Syntax error in method for geom_torsion; leaving as is 437s ("", 'SyntaxError()') 437s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 437s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 437s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 437s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 437s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 437s tok = call_errorfunc(self.errorfunc, errtoken, self) 437s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 437s r = errorfunc(token) 437s ^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 437s raise SyntaxError 437s None 437s Target id: _geom_contact.distance 437s Found explicit loop category alias: c for geom_contact 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _atom_site.tensor_beta 437s Found explicit loop category alias: a for atom_site 437s Target id: _atom_site_aniso.type_symbol 437s Target id: _refln.f_squared_meas 437s Target id: _reflns.limit_max 437s Found explicit loop category alias: t for reflns 437s Target id: _atom_site.fract_xyz 437s Found explicit loop category alias: a for atom_site 437s Target id: _atom_sites_cartn_transform.mat_21 437s Target id: _cell.atomic_mass 437s Target id: _cell.reciprocal_angle_alpha 437s Found explicit loop category alias: c for cell 437s Target id: _exptl_crystal.density_diffrn 437s Target id: _model_site.type_symbol 437s Target id: _exptl_crystal_face.hkl 437s Found explicit loop category alias: f for exptl_crystal_face 437s Target id: _cell.reciprocal_vector_b 437s Found explicit loop category alias: c for cell 437s Target id: _refln.d_spacing 437s Target id: _atom_site.type_symbol 437s Target id: _atom_sites_cartn_transform.mat_23 437s Target id: _model_site.fract_xyz 437s Found explicit loop category alias: m for model_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _cell.vector_c 437s Target id: _refln.f_complex 437s Found explicit loop category alias: r for refln 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type_scat 437s Target id: _atom_site_aniso.matrix_u 437s Found explicit loop category alias: a for atom_site_aniso 437s Target id: _cell.reciprocal_length_a 437s Target id: _geom_hbond.angle_dha 437s Found explicit loop category alias: a for geom_hbond 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _atom_type_scat.dispersion 437s Found explicit loop category alias: s for atom_type_scat 437s Target id: _model_site.adp_eigen_system 437s Target id: _display_colour.rgb 437s Found explicit loop category alias: c for display_colour 437s Target id: _geom_hbond.distance_ha 437s Found explicit loop category alias: g for geom_hbond 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _refine_diff.density_max 437s Target id: _atom_sites_cartn_transform.mat_12 437s Target id: _model_site.radius_bond 437s Found explicit loop category alias: m for model_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type 437s Target id: _refln.f_squared_calc 437s Target id: _cell.orthogonal_matrix 437s Found explicit loop category alias: c for cell 437s Target id: _space_group_symop.seitz_matrix 437s Target id: _atom_sites_cartn_transform.mat_13 437s Target id: _atom_sites_cartn_transform.mat_33 437s Target id: _atom_sites_fract_transform.matrix 437s Found explicit loop category alias: a for atom_sites_fract_transform 437s Target id: _atom_site_aniso.matrix_b 437s Found explicit loop category alias: a for atom_site_aniso 437s Target id: _cell.reciprocal_orthogonal_matrix 437s Target id: _space_group_symop.rt 437s Target id: _refln.form_factor_table 437s Found explicit loop category alias: r for refln 437s Target id: _cell.reciprocal_angle_beta 437s Found explicit loop category alias: c for cell 437s Target id: _refln.a_calc 437s Target id: _atom_type_scat.hi_ang_fox_coeffs 437s Found explicit loop category alias: t for atom_type_scat 437s Target id: _space_group_symop.r 437s Target id: _refln.b_calc 437s Target id: _atom_type_scat.dispersion_real 437s Found explicit loop category alias: q for atom_type_scat 437s 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 }"] 437s 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 }"] 437s 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 }"] 437s 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 }'] 437s 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 }'] 437s 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 }"] 437s 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 }'] 437s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 437s def AtomType (s,ciffile): 437s m = len( s) 437s n = 1 437s 437s if m>1 and s[1] not in '0123456789': 437s n = 2 437s 437s 437s if m>2 and s[2] in '+-': 437s n = 3 437s 437s 437s if m>3 and s[3] in '+-': 437s n = 4 437s 437s 437s AtomType = s[0:n] 437s 437s 437s return AtomType 437s 437s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods).. 437s def SymKey (s,ciffile): 437s if s=='.': 437s n = 1 437s 437s else: 437s n = int( s[0]) 437s 437s SymKey = n 437s 437s 437s return SymKey 437s 437s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 437s def SymLat (s,ciffile): 437s if s[0]==' ': 437s v = StarList([5,5,5]) 437s 437s else: 437s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 437s 437s SymLat = numpy.subtract(v,5) 437s 437s 437s return SymLat 437s 437s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 437s def SeitzFromJones (j,ciffile): 437s joneschrs = "123456xyz/,+- " 437s 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') 437s 437s axis = 0 437s 437s sign = 1 437s 437s inum = 0 437s 437s for i in range(0,numpy.subtract(len( j),1)+1,1): 437s c = j[i] 437s if c not in joneschrs: 437s print( 'illegal char in symmetry xyz') 437s 437s 437s if c==' ': 437s continue 437s 437s 437s if c==',': 437s axis = drel_runtime.aug_add(axis,1) 437s inum = 0 437s 437s sign = 1 437s 437s 437s elif c=='+': 437s sign = drel_runtime.drel_dot(+1,1) 437s 437s elif c=='-': 437s sign = drel_runtime.drel_dot(-1,1) 437s 437s elif c=='x': 437s s[axis,0] = sign 437s 437s elif c=='y': 437s s[axis,1] = sign 437s 437s elif c=='z': 437s s[axis,2] = sign 437s 437s else: 437s if inum==0: 437s m = int( c) 437s 437s if inum==1 and c!='/': 437s print( 'illegal num in symmetry xyz') 437s 437s 437s if inum==2: 437s n = int( c) 437s if n==5: 437s print( 'illegal translation in symmetry xyz') 437s 437s 437s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 437s 437s sign = 1 437s 437s 437s 437s inum = drel_runtime.aug_add(inum,1) 437s 437s 437s 437s 437s 437s SeitzFromJones = s 437s 437s 437s return SeitzFromJones 437s 437s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 437s def Closest (v,w,ciffile): 437s d = numpy.subtract(v,w) 437s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 437s 437s Closest = list( [drel_runtime.drel_add(v,t),t]) 437s 437s 437s return Closest 437s 437s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 437s def Symop (n,t,ciffile): 437s d = drel_runtime.drel_add(t,5) 437s 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])) 437s 437s 437s return Symop 437s 437s Set sub_subject to space_group_symop 437s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 437s def SymEquiv (c,x,ciffile): 437s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 437s 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)) 437s 437s 437s return SymEquiv 437s 437s All recursive calls will set allow_defaults to False 437s Recursion watch: call stack: ['_atom_type.radius_bond'] 437s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 437s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 437s All recursive calls will set allow_defaults to True 437s Recursion watch: call stack: ['_atom_type.radius_bond'] 437s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 437s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 437s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 437s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 437s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 437s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 437s Turning [0.74, 0.77, 0.37] into string 437s 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']} 437s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 437s CIF_CORE3.0.06 is a DDLm dictionary 437s Import mode All applied to following frames 437s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 437s TEMPL_ATTR1.4.08 is a DDLm dictionary 437s Import mode All applied to following frames 437s [] 437s Loopable cats:[] 437s Expansion list:{} 437s Expansion cat/obj values: {} 437s Keys for categories{} 437s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 437s COM_VAL1.4.05 is a DDLm dictionary 437s Import mode All applied to following frames 437s [] 437s Loopable cats:[] 437s Expansion list:{} 437s Expansion cat/obj values: {} 437s Keys for categories{} 437s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 437s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 437s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 437s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 437s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 437s Doing full dictionary initialisation 437s Target id: _cell.convert_uij_to_betaij 437s Found explicit loop category alias: c for cell 437s Target id: _cell.vector_b 437s Target id: _cell.reciprocal_metric_tensor 437s Found explicit loop category alias: c for cell 437s Target id: _geom_bond.distance 437s Found explicit loop category alias: b for geom_bond 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _refln.intensity_calc 437s Target id: _space_group.crystal_system 437s Target id: _cell.reciprocal_vector_a 437s Found explicit loop category alias: c for cell 437s Target id: model_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type 437s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 437s atomlist = list() 437s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_atom_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range1 = range(len(ciffile[__pycitems[0]])) 437s for __pi1 in __loop_range1: 437s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 437s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 437s 437s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 437s 437s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 437s 437s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 437s 437s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 437s 437s 437s molelist = list() 437s dmin = ciffile['_geom.bond_distance_min'] 437s m = 0 437s n = 0 437s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 437s if m1!=0: 437s continue 437s 437s m = drel_runtime.aug_add(m,1) 437s 437s n = drel_runtime.aug_add(n,1) 437s 437s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 437s 437s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 437s 437s while True: 437s connect = "no" 437s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 437s if m2!=m: 437s continue 437s 437s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 437s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 437s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_space_group_symop.id'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range2 = range(len(ciffile[__pycitems[0]])) 437s for ns in __loop_range2: 437s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 437s bxyz,tran = Closest( axyz,a2,ciffile) 437s 437s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 437s 437s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 437s 437s if d>dmin and d %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_atom_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range1 = range(len(ciffile[__pycitems[0]])) 437s for __pi1 in __loop_range1: 437s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 437s if type not in typelist: 437s typelist = drel_runtime.aug_append(typelist,type) 437s 437s 437s 437s for type in copy(typelist): 437s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 437s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 437s 437s 437s 437s Target id: _refln.a_meas 437s Target id: _refine_ls.f_calc_precision 437s Target id: _atom_site.site_symmetry_multiplicity 437s Found explicit loop category alias: a for atom_site 437s Target id: _cell.metric_tensor 437s Found explicit loop category alias: c for cell 437s Target id: _atom_type_scat.dispersion_imag 437s Found explicit loop category alias: q for atom_type_scat 437s Target id: _diffrn_reflns_transf_matrix.tij 437s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 437s Target id: _diffrn_orient_refln.hkl 437s Found explicit loop category alias: a for diffrn_orient_refln 437s Target id: geom_contact 437s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range1 = range(len(ciffile[__pycitems[0]])) 437s for __pi1 in __loop_range1: 437s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 437s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 437s 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range2 = range(len(ciffile[__pycitems[0]])) 437s for __pi2 in __loop_range2: 437s if ciffile["_model_site.symop"][__pi2]!='1_555': 437s continue 437s 437s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 437s 437s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 437s 437s label = ciffile["_model_site.label"][__pi2] 437s 437s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_space_group_symop.id'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range3 = range(len(ciffile[__pycitems[0]])) 437s for ns in __loop_range3: 437s 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]) 437s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 437s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 437s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 437s tran = list( StarList([i,j,k])) 437s bxyz = drel_runtime.drel_add(axyz,tran) 437s 437s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 437s 437s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 437s 437s if dradc: 437s continue 437s 437s 437s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 437s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 437s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 437s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 437s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 437s 437s 437s 437s 437s 437s 437s 437s 437s 437s 437s 437s 437s Target id: _diffrn_standard_refln.hkl 437s Found explicit loop category alias: d for diffrn_standard_refln 437s Target id: _cell.vector_a 437s Target id: _refln.f_meas_su 437s Target id: _atom_sites_cartn_transform.mat_11 437s Target id: _refln.phase_calc 437s Target id: _refln.b_meas 437s Target id: geom_bond 437s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 437s dmin = ciffile['_geom.bond_distance_min'] 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range1 = range(len(ciffile[__pycitems[0]])) 437s for i in __loop_range1: 437s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range2 = range(len(ciffile[__pycitems[0]])) 437s for j in __loop_range2: 437s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 437s continue 437s 437s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 437s 437s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 437s continue 437s 437s 437s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 437s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 437s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 437s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 437s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 437s 437s 437s 437s 437s 437s 437s Target id: _model_site.cartn_xyz 437s Found explicit loop category alias: m for model_site 437s Target id: _diffrn_reflns.limit_max 437s Found explicit loop category alias: t for diffrn_reflns 437s Target id: _cell.reciprocal_angle_gamma 437s Found explicit loop category alias: c for cell 437s Target id: _model_site.radius_contact 437s Found explicit loop category alias: m for model_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type 437s Target id: _cell.reciprocal_vector_c 437s Found explicit loop category alias: c for cell 437s Target id: _cell.volume 437s Found explicit loop category alias: c for cell 437s Target id: _atom_type.number_in_cell 437s Found explicit loop category alias: t for atom_type 437s Target id: _reflns.limit_min 437s Found explicit loop category alias: t for reflns 437s Target id: _refln.sin_theta_over_lambda 437s Found explicit loop category alias: r for refln 437s Target id: _cell.reciprocal_length_b 437s Target id: _exptl_crystal.f_000 437s Target id: _geom_angle.value 437s Found explicit loop category alias: a for geom_angle 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _space_group.multiplicity 437s Target id: _refln.f_calc 437s Target id: _diffrn_orient_matrix.ubij 437s Found explicit loop category alias: o for diffrn_orient_matrix 437s Target id: _space_group_symop.t 437s Target id: _space_group_symop.id 437s Target id: _geom_hbond.distance_dh 437s Found explicit loop category alias: g for geom_hbond 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _cell.convert_uiso_to_uij 437s Found explicit loop category alias: c for cell 437s Target id: _diffrn_reflns.limit_min 437s Found explicit loop category alias: t for diffrn_reflns 437s Target id: _refine_diff.density_rms 437s Target id: _refine_ls.r_factor_all 437s Target id: geom_angle 437s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 437s dmin = ciffile['_geom.bond_distance_min'] 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range1 = range(len(ciffile[__pycitems[0]])) 437s for i in __loop_range1: 437s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range2 = range(len(ciffile[__pycitems[0]])) 437s for j in __loop_range2: 437s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 437s continue 437s 437s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 437s 437s d1 = numpy.linalg.norm( v1) 437s 437s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 437s continue 437s 437s 437s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 437s 437s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 437s print('names in cat = %s' % repr(__pyallitems)) 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('names in cat -> %s' % repr(__pycitems)) 437s if len(__pycitems)==0: 437s __pydummy = ciffile['_model_site.label'] 437s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 437s print('After category creation, names in cat ->' + repr(__pycitems)) 437s 437s __loop_range3 = range(len(ciffile[__pycitems[0]])) 437s __loop_range3 = [a for a in __loop_range3 if a > j] 437s for k in __loop_range3: 437s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 437s continue 437s 437s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 437s 437s d2 = numpy.linalg.norm( v2) 437s 437s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 437s continue 437s 437s 437s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 437s 437s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 437s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 437s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 437s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 437s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 437s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 437s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 437s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 437s 437s 437s 437s 437s 437s 437s 437s 437s Target id: geom_torsion 437s Syntax error at position 1410, line 88597 token =, value = 437s Surrounding text: .atom_site_label_1 = m1.label 437s .atom_site_label_2 *= m2.label 437s .atom_site_label_3 = m3.label 437s 437s Syntax error in method for geom_torsion; leaving as is 437s ("", 'SyntaxError()') 437s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 437s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 437s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 437s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 437s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 437s tok = call_errorfunc(self.errorfunc, errtoken, self) 437s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 437s r = errorfunc(token) 437s ^^^^^^^^^^^^^^^^ 437s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 437s raise SyntaxError 437s None 437s Target id: _geom_contact.distance 437s Found explicit loop category alias: c for geom_contact 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _atom_site.tensor_beta 437s Found explicit loop category alias: a for atom_site 437s Target id: _atom_site_aniso.type_symbol 437s Target id: _refln.f_squared_meas 437s Target id: _reflns.limit_max 437s Found explicit loop category alias: t for reflns 437s Target id: _atom_site.fract_xyz 437s Found explicit loop category alias: a for atom_site 437s Target id: _atom_sites_cartn_transform.mat_21 437s Target id: _cell.atomic_mass 437s Target id: _cell.reciprocal_angle_alpha 437s Found explicit loop category alias: c for cell 437s Target id: _exptl_crystal.density_diffrn 437s Target id: _model_site.type_symbol 437s Target id: _exptl_crystal_face.hkl 437s Found explicit loop category alias: f for exptl_crystal_face 437s Target id: _cell.reciprocal_vector_b 437s Found explicit loop category alias: c for cell 437s Target id: _refln.d_spacing 437s Target id: _atom_site.type_symbol 437s Target id: _atom_sites_cartn_transform.mat_23 437s Target id: _model_site.fract_xyz 437s Found explicit loop category alias: m for model_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _cell.vector_c 437s Target id: _refln.f_complex 437s Found explicit loop category alias: r for refln 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type_scat 437s Target id: _atom_site_aniso.matrix_u 437s Found explicit loop category alias: a for atom_site_aniso 437s Target id: _cell.reciprocal_length_a 437s Target id: _geom_hbond.angle_dha 437s Found explicit loop category alias: a for geom_hbond 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _atom_type_scat.dispersion 437s Found explicit loop category alias: s for atom_type_scat 437s Target id: _model_site.adp_eigen_system 437s Target id: _display_colour.rgb 437s Found explicit loop category alias: c for display_colour 437s Target id: _geom_hbond.distance_ha 437s Found explicit loop category alias: g for geom_hbond 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_site 437s Target id: _refine_diff.density_max 437s Target id: _atom_sites_cartn_transform.mat_12 437s Target id: _model_site.radius_bond 437s Found explicit loop category alias: m for model_site 437s Found category used as item tag: subscribing 437s Set sub_subject to atom_type 437s Target id: _refln.f_squared_calc 437s Target id: _cell.orthogonal_matrix 437s Found explicit loop category alias: c for cell 437s Target id: _space_group_symop.seitz_matrix 437s Target id: _atom_sites_cartn_transform.mat_13 437s Target id: _atom_sites_cartn_transform.mat_33 437s Target id: _atom_sites_fract_transform.matrix 437s Found explicit loop category alias: a for atom_sites_fract_transform 437s Target id: _atom_site_aniso.matrix_b 437s Found explicit loop category alias: a for atom_site_aniso 437s Target id: _cell.reciprocal_orthogonal_matrix 437s Target id: _space_group_symop.rt 437s Target id: _refln.form_factor_table 437s Found explicit loop category alias: r for refln 437s Target id: _cell.reciprocal_angle_beta 437s Found explicit loop category alias: c for cell 437s Target id: _refln.a_calc 437s Target id: _atom_type_scat.hi_ang_fox_coeffs 437s Found explicit loop category alias: t for atom_type_scat 437s Target id: _space_group_symop.r 437s Target id: _refln.b_calc 437s Target id: _atom_type_scat.dispersion_real 437s Found explicit loop category alias: q for atom_type_scat 437s 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 }"] 437s 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 }"] 437s 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 }"] 437s 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 }'] 437s 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 }'] 437s 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 }"] 437s 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 }'] 437s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 437s def AtomType (s,ciffile): 437s m = len( s) 437s n = 1 437s 437s if m>1 and s[1] not in '0123456789': 437s n = 2 437s 437s 437s if m>2 and s[2] in '+-': 437s n = 3 437s 437s 437s if m>3 and s[3] in '+-': 437s n = 4 437s 437s 437s AtomType = s[0:n] 437s 437s 437s return AtomType 437s 441s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 441s def SymKey (s,ciffile): 441s if s=='.': 441s n = 1 441s 441s else: 441s n = int( s[0]) 441s 441s SymKey = n 441s 441s 441s return SymKey 441s 441s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 441s def SymLat (s,ciffile): 441s if s[0]==' ': 441s v = StarList([5,5,5]) 441s 441s else: 441s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 441s 441s SymLat = numpy.subtract(v,5) 441s 441s 441s return SymLat 441s 441s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 441s def SeitzFromJones (j,ciffile): 441s joneschrs = "123456xyz/,+- " 441s 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') 441s 441s axis = 0 441s 441s sign = 1 441s 441s inum = 0 441s 441s for i in range(0,numpy.subtract(len( j),1)+1,1): 441s c = j[i] 441s if c not in joneschrs: 441s print( 'illegal char in symmetry xyz') 441s 441s 441s if c==' ': 441s continue 441s 441s 441s if c==',': 441s axis = drel_runtime.aug_add(axis,1) 441s inum = 0 441s 441s sign = 1 441s 441s 441s elif c=='+': 441s sign = drel_runtime.drel_dot(+1,1) 441s 441s elif c=='-': 441s sign = drel_runtime.drel_dot(-1,1) 441s 441s elif c=='x': 441s s[axis,0] = sign 441s 441s elif c=='y': 441s s[axis,1] = sign 441s 441s elif c=='z': 441s s[axis,2] = sign 441s 441s else: 441s if inum==0: 441s m = int( c) 441s 441s if inum==1 and c!='/': 441s print( 'illegal num in symmetry xyz') 441s 441s 441s if inum==2: 441s n = int( c) 441s if n==5: 441s print( 'illegal translation in symmetry xyz') 441s 441s 441s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 441s 441s sign = 1 441s 441s 441s 441s inum = drel_runtime.aug_add(inum,1) 441s 441s 441s 441s 441s 441s SeitzFromJones = s 441s 441s 441s return SeitzFromJones 441s 441s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 441s def Closest (v,w,ciffile): 441s d = numpy.subtract(v,w) 441s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 441s 441s Closest = list( [drel_runtime.drel_add(v,t),t]) 441s 441s 441s return Closest 441s 441s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 441s def Symop (n,t,ciffile): 441s d = drel_runtime.drel_add(t,5) 441s 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])) 441s 441s 441s return Symop 441s 441s Set sub_subject to space_group_symop 441s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 441s def SymEquiv (c,x,ciffile): 441s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 441s 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)) 441s 441s 441s return SymEquiv 441s 441s CIF_CORE3.0.06 is a DDLm dictionary 441s Import mode All applied to following frames 441s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1']. 441s TEMPL_ATTR1.4.08 is a DDLm dictionary 441s Import mode All applied to following frames 441s [] 441s Loopable cats:[] 441s Expansion list:{} 441s Expansion cat/obj values: {} 441s Keys for categories{} 441s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 441s COM_VAL1.4.05 is a DDLm dictionary 441s Import mode All applied to following frames 441s [] 441s Loopable cats:[] 441s Expansion list:{} 441s Expansion cat/obj values: {} 441s Keys for categories{} 441s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 441s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 441s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 441s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 441s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 441s Doing full dictionary initialisation 441s Target id: _cell.convert_uij_to_betaij 441s Found explicit loop category alias: c for cell 441s Target id: _cell.vector_b 441s Target id: _cell.reciprocal_metric_tensor 441s Found explicit loop category alias: c for cell 441s Target id: _geom_bond.distance 441s Found explicit loop category alias: b for geom_bond 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _refln.intensity_calc 441s Target id: _space_group.crystal_system 441s Target id: _cell.reciprocal_vector_a 441s Found explicit loop category alias: c for cell 441s Target id: model_site 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_type 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_type 441s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 441s atomlist = list() 441s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_atom_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for __pi1 in __loop_range1: 441s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 441s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 441s 441s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 441s 441s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 441s 441s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 441s 441s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 441s 441s 441s molelist = list() 441s dmin = ciffile['_geom.bond_distance_min'] 441s m = 0 441s n = 0 441s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 441s if m1!=0: 441s continue 441s 441s m = drel_runtime.aug_add(m,1) 441s 441s n = drel_runtime.aug_add(n,1) 441s 441s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 441s 441s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 441s 441s while True: 441s connect = "no" 441s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 441s if m2!=m: 441s continue 441s 441s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 441s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 441s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_space_group_symop.id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for ns in __loop_range2: 441s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 441s bxyz,tran = Closest( axyz,a2,ciffile) 441s 441s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 441s 441s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 441s 441s if d>dmin and d %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_atom_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for __pi1 in __loop_range1: 441s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 441s if type not in typelist: 441s typelist = drel_runtime.aug_append(typelist,type) 441s 441s 441s 441s for type in copy(typelist): 441s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 441s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 441s 441s 441s 441s Target id: _refln.a_meas 441s Target id: _refine_ls.f_calc_precision 441s Target id: _atom_site.site_symmetry_multiplicity 441s Found explicit loop category alias: a for atom_site 441s Target id: _cell.metric_tensor 441s Found explicit loop category alias: c for cell 441s Target id: _atom_type_scat.dispersion_imag 441s Found explicit loop category alias: q for atom_type_scat 441s Target id: _diffrn_reflns_transf_matrix.tij 441s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 441s Target id: _diffrn_orient_refln.hkl 441s Found explicit loop category alias: a for diffrn_orient_refln 441s Target id: geom_contact 441s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for __pi1 in __loop_range1: 441s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 441s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 441s 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for __pi2 in __loop_range2: 441s if ciffile["_model_site.symop"][__pi2]!='1_555': 441s continue 441s 441s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 441s 441s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 441s 441s label = ciffile["_model_site.label"][__pi2] 441s 441s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_space_group_symop.id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range3 = range(len(ciffile[__pycitems[0]])) 441s for ns in __loop_range3: 441s 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]) 441s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 441s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 441s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 441s tran = list( StarList([i,j,k])) 441s bxyz = drel_runtime.drel_add(axyz,tran) 441s 441s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 441s 441s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 441s 441s if dradc: 441s continue 441s 441s 441s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 441s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 441s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 441s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 441s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 441s 441s 441s 441s 441s 441s 441s 441s 441s 441s 441s 441s 441s Target id: _diffrn_standard_refln.hkl 441s Found explicit loop category alias: d for diffrn_standard_refln 441s Target id: _cell.vector_a 441s Target id: _refln.f_meas_su 441s Target id: _atom_sites_cartn_transform.mat_11 441s Target id: _refln.phase_calc 441s Target id: _refln.b_meas 441s Target id: geom_bond 441s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 441s dmin = ciffile['_geom.bond_distance_min'] 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for i in __loop_range1: 441s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for j in __loop_range2: 441s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 441s continue 441s 441s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 441s 441s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 441s continue 441s 441s 441s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 441s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 441s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 441s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 441s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 441s 441s 441s 441s 441s 441s 441s Target id: _model_site.cartn_xyz 441s Found explicit loop category alias: m for model_site 441s Target id: _diffrn_reflns.limit_max 441s Found explicit loop category alias: t for diffrn_reflns 441s Target id: _cell.reciprocal_angle_gamma 441s Found explicit loop category alias: c for cell 441s Target id: _model_site.radius_contact 441s Found explicit loop category alias: m for model_site 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_type 441s Target id: _cell.reciprocal_vector_c 441s Found explicit loop category alias: c for cell 441s Target id: _cell.volume 441s Found explicit loop category alias: c for cell 441s Target id: _atom_type.number_in_cell 441s Found explicit loop category alias: t for atom_type 441s Target id: _reflns.limit_min 441s Found explicit loop category alias: t for reflns 441s Target id: _refln.sin_theta_over_lambda 441s Found explicit loop category alias: r for refln 441s Target id: _cell.reciprocal_length_b 441s Target id: _exptl_crystal.f_000 441s Target id: _geom_angle.value 441s Found explicit loop category alias: a for geom_angle 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _space_group.multiplicity 441s Target id: _refln.f_calc 441s Target id: _diffrn_orient_matrix.ubij 441s Found explicit loop category alias: o for diffrn_orient_matrix 441s Target id: _space_group_symop.t 441s Target id: _space_group_symop.id 441s Target id: _geom_hbond.distance_dh 441s Found explicit loop category alias: g for geom_hbond 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _cell.convert_uiso_to_uij 441s Found explicit loop category alias: c for cell 441s Target id: _diffrn_reflns.limit_min 441s Found explicit loop category alias: t for diffrn_reflns 441s Target id: _refine_diff.density_rms 441s Target id: _refine_ls.r_factor_all 441s Target id: geom_angle 441s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 441s dmin = ciffile['_geom.bond_distance_min'] 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for i in __loop_range1: 441s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for j in __loop_range2: 441s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 441s continue 441s 441s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 441s 441s d1 = numpy.linalg.norm( v1) 441s 441s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 441s continue 441s 441s 441s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 441s 441s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_model_site.label'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range3 = range(len(ciffile[__pycitems[0]])) 441s __loop_range3 = [a for a in __loop_range3 if a > j] 441s for k in __loop_range3: 441s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 441s continue 441s 441s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 441s 441s d2 = numpy.linalg.norm( v2) 441s 441s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 441s continue 441s 441s 441s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 441s 441s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 441s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 441s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 441s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 441s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 441s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 441s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 441s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 441s 441s 441s 441s 441s 441s 441s 441s 441s Target id: geom_torsion 441s Syntax error at position 1410, line 94651 token =, value = 441s Surrounding text: .atom_site_label_1 = m1.label 441s .atom_site_label_2 *= m2.label 441s .atom_site_label_3 = m3.label 441s 441s Syntax error in method for geom_torsion; leaving as is 441s ("", 'SyntaxError()') 441s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 441s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 441s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 441s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 441s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 441s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 441s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 441s tok = call_errorfunc(self.errorfunc, errtoken, self) 441s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 441s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 441s r = errorfunc(token) 441s ^^^^^^^^^^^^^^^^ 441s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 441s raise SyntaxError 441s None 441s Target id: _geom_contact.distance 441s Found explicit loop category alias: c for geom_contact 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _atom_site.tensor_beta 441s Found explicit loop category alias: a for atom_site 441s Target id: _atom_site_aniso.type_symbol 441s Target id: _refln.f_squared_meas 441s Target id: _reflns.limit_max 441s Found explicit loop category alias: t for reflns 441s Target id: _atom_site.fract_xyz 441s Found explicit loop category alias: a for atom_site 441s Target id: _atom_sites_cartn_transform.mat_21 441s Target id: _cell.atomic_mass 441s Target id: _cell.reciprocal_angle_alpha 441s Found explicit loop category alias: c for cell 441s Target id: _exptl_crystal.density_diffrn 441s Target id: _model_site.type_symbol 441s Target id: _exptl_crystal_face.hkl 441s Found explicit loop category alias: f for exptl_crystal_face 441s Target id: _cell.reciprocal_vector_b 441s Found explicit loop category alias: c for cell 441s Target id: _refln.d_spacing 441s Target id: _atom_site.type_symbol 441s Target id: _atom_sites_cartn_transform.mat_23 441s Target id: _model_site.fract_xyz 441s Found explicit loop category alias: m for model_site 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _cell.vector_c 441s Target id: _refln.f_complex 441s Found explicit loop category alias: r for refln 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_type_scat 441s Target id: _atom_site_aniso.matrix_u 441s Found explicit loop category alias: a for atom_site_aniso 441s Target id: _cell.reciprocal_length_a 441s Target id: _geom_hbond.angle_dha 441s Found explicit loop category alias: a for geom_hbond 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _atom_type_scat.dispersion 441s Found explicit loop category alias: s for atom_type_scat 441s Target id: _model_site.adp_eigen_system 441s Target id: _display_colour.rgb 441s Found explicit loop category alias: c for display_colour 441s Target id: _geom_hbond.distance_ha 441s Found explicit loop category alias: g for geom_hbond 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_site 441s Target id: _refine_diff.density_max 441s Target id: _atom_sites_cartn_transform.mat_12 441s Target id: _model_site.radius_bond 441s Found explicit loop category alias: m for model_site 441s Found category used as item tag: subscribing 441s Set sub_subject to atom_type 441s Target id: _refln.f_squared_calc 441s Target id: _cell.orthogonal_matrix 441s Found explicit loop category alias: c for cell 441s Target id: _space_group_symop.seitz_matrix 441s Target id: _atom_sites_cartn_transform.mat_13 441s Target id: _atom_sites_cartn_transform.mat_33 441s Target id: _atom_sites_fract_transform.matrix 441s Found explicit loop category alias: a for atom_sites_fract_transform 441s Target id: _atom_site_aniso.matrix_b 441s Found explicit loop category alias: a for atom_site_aniso 441s Target id: _cell.reciprocal_orthogonal_matrix 441s Target id: _space_group_symop.rt 441s Target id: _refln.form_factor_table 441s Found explicit loop category alias: r for refln 441s Target id: _cell.reciprocal_angle_beta 441s Found explicit loop category alias: c for cell 441s Target id: _refln.a_calc 441s Target id: _atom_type_scat.hi_ang_fox_coeffs 441s Found explicit loop category alias: t for atom_type_scat 441s Target id: _space_group_symop.r 441s Target id: _refln.b_calc 441s Target id: _atom_type_scat.dispersion_real 441s Found explicit loop category alias: q for atom_type_scat 441s 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 }"] 441s 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 }"] 441s 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 }"] 441s 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 }'] 441s 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 }'] 441s 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 }"] 441s 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 }'] 441s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 441s def AtomType (s,ciffile): 441s m = len( s) 441s n = 1 441s 441s if m>1 and s[1] not in '0123456789': 441s n = 2 441s 441s 441s if m>2 and s[2] in '+-': 441s n = 3 441s 441s 441s if m>3 and s[3] in '+-': 441s n = 4 441s 441s 441s AtomType = s[0:n] 441s 441s 441s return AtomType 441s 441s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 441s def SymKey (s,ciffile): 441s if s=='.': 441s n = 1 441s 441s else: 441s n = int( s[0]) 441s 441s SymKey = n 441s 441s 441s return SymKey 441s 441s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 441s def SymLat (s,ciffile): 441s if s[0]==' ': 441s v = StarList([5,5,5]) 441s 441s else: 441s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 441s 441s SymLat = numpy.subtract(v,5) 441s 441s 441s return SymLat 441s 441s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 441s def SeitzFromJones (j,ciffile): 441s joneschrs = "123456xyz/,+- " 441s 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') 441s 441s axis = 0 441s 441s sign = 1 441s 441s inum = 0 441s 441s for i in range(0,numpy.subtract(len( j),1)+1,1): 441s c = j[i] 441s if c not in joneschrs: 441s print( 'illegal char in symmetry xyz') 441s 441s 441s if c==' ': 441s continue 441s 441s 441s if c==',': 441s axis = drel_runtime.aug_add(axis,1) 441s inum = 0 441s 441s sign = 1 441s 441s 441s elif c=='+': 441s sign = drel_runtime.drel_dot(+1,1) 441s 441s elif c=='-': 441s sign = drel_runtime.drel_dot(-1,1) 441s 441s elif c=='x': 441s s[axis,0] = sign 441s 441s elif c=='y': 441s s[axis,1] = sign 441s 441s elif c=='z': 441s s[axis,2] = sign 441s 441s else: 441s if inum==0: 441s m = int( c) 441s 441s if inum==1 and c!='/': 441s print( 'illegal num in symmetry xyz') 441s 441s 441s if inum==2: 441s n = int( c) 441s if n==5: 441s print( 'illegal translation in symmetry xyz') 441s 441s 441s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 441s 441s sign = 1 441s 441s 441s 441s inum = drel_runtime.aug_add(inum,1) 441s 441s 441s 441s 441s 441s SeitzFromJones = s 441s 441s 441s return SeitzFromJones 441s 441s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 441s def Closest (v,w,ciffile): 441s d = numpy.subtract(v,w) 441s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 441s 441s Closest = list( [drel_runtime.drel_add(v,t),t]) 441s 441s 441s return Closest 441s 441s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 441s def Symop (n,t,ciffile): 441s d = drel_runtime.drel_add(t,5) 441s 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])) 441s 441s 441s return Symop 441s 441s Set sub_subject to space_group_symop 441s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 441s def SymEquiv (c,x,ciffile): 441s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 441s 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)) 441s 441s 441s return SymEquiv 441s 441s demo_dic0.1.1 is a DDLm dictionary 441s Import mode All applied to following frames 441s [] 441s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 441s Expansion list:{} 441s Expansion cat/obj values: {} 441s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 441s Doing full dictionary initialisation 441s Target id: simple_array_axis 441s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 441s seen_sets = list() 441s seen_axes = list() 441s coupled_sets = list() 441s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for __pi1 in __loop_range1: 441s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 441s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 441s 441s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 441s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 441s 441s else: 441s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 441s 441s 441s 441s coupled_axes = list() 441s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for __pi2 in __loop_range2: 441s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 441s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 441s 441s 441s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_axis.id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for __pi2 in __loop_range2: 441s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 441s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 441s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 441s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 441s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 441s 441s 441s 441s 441s Target id: _axis.vector[2] 441s Target id: diffrn_scan_simple_frames 441s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 441s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_scan_array_data.scan_id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for __pi1 in __loop_range1: 441s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 441s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 441s __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)]]}) 441s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 441s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 441s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 441s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 441s __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))])]}) 441s 441s 441s 441s 441s Target id: _diffrn_data_frame.key 441s Found explicit loop category alias: ddf for diffrn_data_frame 441s Target id: _axis.offset 441s Target id: _full_frame.scan_id 441s Target id: diffrn_scan_frame 441s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 441s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 441s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 441s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 441s 441s 441s 441s Target id: _diffrn_scan_frame.key 441s Target id: _full_frame.id 441s Target id: _diffrn_detector_element.key 441s Target id: _full_frame.frame_id 441s Target id: _diffrn_scan.number_of_scanned_axes 441s Found explicit loop category alias: ds for diffrn_scan 441s Target id: _scan_array_data.array_data 441s Found explicit loop category alias: sad for scan_array_data 441s Set sub_subject to diffrn_scan 441s Set sub_subject to diffrn_scan_frame 441s Set sub_subject to full_frame 441s Set sub_subject to array_data 441s Target id: _diffrn_data_frame.detector_element_key 441s Target id: _axis.vector[3] 441s Target id: array_data 441s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 441s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for __pi2 in __loop_range2: 441s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 441s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 441s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 441s 441s 441s 441s 441s Target id: _simple_array_axis.offset_convention2 441s Found explicit loop category alias: saa for simple_array_axis 441s Target id: _array_structure_list_axis.id 441s Target id: _array_structure_list.id 441s Target id: _axis.vector_convention2 441s Target id: _axis.vector 441s Target id: _axis.offset_convention2 441s Target id: _diffrn_scan_simple.axis_id 441s Found explicit loop category alias: dss for diffrn_scan_simple 441s Target id: simple_data_axis 441s Set sub_subject to diffrn_scan 441s Set sub_subject to full_frame 441s Set sub_subject to diffrn_scan_simple 441s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 441s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_scan_array_data.scan_id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range1 = range(len(ciffile[__pycitems[0]])) 441s for __pi1 in __loop_range1: 441s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 441s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 441s 441s frame_key = StarList([scan_id,one_frame_id]) 441s 441s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 441s 441s maxprec = 0 441s 441s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_array_structure_list.array_id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range2 = range(len(ciffile[__pycitems[0]])) 441s for __pi2 in __loop_range2: 441s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 441s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 441s precedence = ciffile["_array_structure_list.precedence"][__pi2] 441s 441s maxprec = max( StarList([maxprec,precedence])) 441s 441s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 441s print('names in cat = %s' % repr(__pyallitems)) 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('names in cat -> %s' % repr(__pycitems)) 441s if len(__pycitems)==0: 441s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 441s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 441s print('After category creation, names in cat ->' + repr(__pycitems)) 441s 441s __loop_range3 = range(len(ciffile[__pycitems[0]])) 441s for __pi3 in __loop_range3: 441s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 441s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 441s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 441s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 441s 441s 441s 441s 441s 441s 441s 441s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 444s __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')]}) 444s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 444s 444s 444s 444s 444s Target id: _diffrn_scan_axis.key 444s Target id: scan_array_data 444s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 444s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 444s 444s 444s 444s Target id: _simple_array_axis.vector_convention2 444s Found explicit loop category alias: saa for simple_array_axis 444s Target id: _axis.key 444s Target id: _axis.vector[1] 444s Target id: _diffrn_scan.number_of_detectors 444s Target id: _diffrn_scan.frame_id_start 444s Found explicit loop category alias: ds for diffrn_scan 444s Target id: _diffrn_scan_simple_frames.id 444s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 444s Target id: _diffrn_detector_monolithic_element.key 444s Target id: _diffrn_detector.number_of_elements 444s Found explicit loop category alias: dd for diffrn_detector 444s All recursive calls will set allow_defaults to False 444s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 444s Aliases for _diffrn_detector_monolithic.id: [] 444s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 444s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 444s Aliases for _diffrn_detector.number_of_elements: [] 444s Executing function for _diffrn_detector.number_of_elements: 444s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s Function passed variables 'adscq210-sn457' 444s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'} 444s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 444s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 444s _diffrn_detector.diffrn_id: is_value False provide_value False value ['DS1'] 444s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 444s Turning [1] into string 444s 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']} 444s Set _diffrn_detector.number_of_elements to derived value [1] 444s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s Source dataname set: {'diffrn_id', 'number_of_elements', 'gain_setting', 'description', 'make', 'layer_thickness', 'id', 'number_of_axes'} 444s Target dataname set: {'id'} 444s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 444s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s 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']} 444s Fixing item order for ['_diffrn_detector_monolithic.id'] 444s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 444s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 444s CIF_CORE3.0.06 is a DDLm dictionary 444s Import mode All applied to following frames 444s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 444s TEMPL_ATTR1.4.08 is a DDLm dictionary 444s Import mode All applied to following frames 444s [] 444s Loopable cats:[] 444s Expansion list:{} 444s Expansion cat/obj values: {} 444s Keys for categories{} 444s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 444s COM_VAL1.4.05 is a DDLm dictionary 444s Import mode All applied to following frames 444s [] 444s Loopable cats:[] 444s Expansion list:{} 444s Expansion cat/obj values: {} 444s Keys for categories{} 444s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 444s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 444s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 444s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 444s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 444s Doing full dictionary initialisation 444s Target id: _cell.convert_uij_to_betaij 444s Found explicit loop category alias: c for cell 444s Target id: _cell.vector_b 444s Target id: _cell.reciprocal_metric_tensor 444s Found explicit loop category alias: c for cell 444s Target id: _geom_bond.distance 444s Found explicit loop category alias: b for geom_bond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _refln.intensity_calc 444s Target id: _space_group.crystal_system 444s Target id: _cell.reciprocal_vector_a 444s Found explicit loop category alias: c for cell 444s Target id: model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 444s atomlist = list() 444s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_atom_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 444s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 444s 444s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 444s 444s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 444s 444s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 444s 444s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 444s 444s 444s molelist = list() 444s dmin = ciffile['_geom.bond_distance_min'] 444s m = 0 444s n = 0 444s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 444s if m1!=0: 444s continue 444s 444s m = drel_runtime.aug_add(m,1) 444s 444s n = drel_runtime.aug_add(n,1) 444s 444s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 444s 444s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 444s 444s while True: 444s connect = "no" 444s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 444s if m2!=m: 444s continue 444s 444s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 444s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 444s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_space_group_symop.id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for ns in __loop_range2: 444s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 444s bxyz,tran = Closest( axyz,a2,ciffile) 444s 444s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 444s 444s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 444s 444s if d>dmin and d %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_atom_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 444s if type not in typelist: 444s typelist = drel_runtime.aug_append(typelist,type) 444s 444s 444s 444s for type in copy(typelist): 444s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 444s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 444s 444s 444s 444s Target id: _refln.a_meas 444s Target id: _refine_ls.f_calc_precision 444s Target id: _atom_site.site_symmetry_multiplicity 444s Found explicit loop category alias: a for atom_site 444s Target id: _cell.metric_tensor 444s Found explicit loop category alias: c for cell 444s Target id: _atom_type_scat.dispersion_imag 444s Found explicit loop category alias: q for atom_type_scat 444s Target id: _diffrn_reflns_transf_matrix.tij 444s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 444s Target id: _diffrn_orient_refln.hkl 444s Found explicit loop category alias: a for diffrn_orient_refln 444s Target id: geom_contact 444s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 444s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 444s 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for __pi2 in __loop_range2: 444s if ciffile["_model_site.symop"][__pi2]!='1_555': 444s continue 444s 444s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 444s 444s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 444s 444s label = ciffile["_model_site.label"][__pi2] 444s 444s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_space_group_symop.id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range3 = range(len(ciffile[__pycitems[0]])) 444s for ns in __loop_range3: 444s 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]) 444s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 444s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 444s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 444s tran = list( StarList([i,j,k])) 444s bxyz = drel_runtime.drel_add(axyz,tran) 444s 444s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 444s 444s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 444s 444s if dradc: 444s continue 444s 444s 444s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 444s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 444s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 444s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 444s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s Target id: _diffrn_standard_refln.hkl 444s Found explicit loop category alias: d for diffrn_standard_refln 444s Target id: _cell.vector_a 444s Target id: _refln.f_meas_su 444s Target id: _atom_sites_cartn_transform.mat_11 444s Target id: _refln.phase_calc 444s Target id: _refln.b_meas 444s Target id: geom_bond 444s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 444s dmin = ciffile['_geom.bond_distance_min'] 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for i in __loop_range1: 444s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for j in __loop_range2: 444s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 444s continue 444s 444s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 444s 444s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 444s continue 444s 444s 444s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 444s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 444s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 444s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 444s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 444s 444s 444s 444s 444s 444s 444s Target id: _model_site.cartn_xyz 444s Found explicit loop category alias: m for model_site 444s Target id: _diffrn_reflns.limit_max 444s Found explicit loop category alias: t for diffrn_reflns 444s Target id: _cell.reciprocal_angle_gamma 444s Found explicit loop category alias: c for cell 444s Target id: _model_site.radius_contact 444s Found explicit loop category alias: m for model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s Target id: _cell.reciprocal_vector_c 444s Found explicit loop category alias: c for cell 444s Target id: _cell.volume 444s Found explicit loop category alias: c for cell 444s Target id: _atom_type.number_in_cell 444s Found explicit loop category alias: t for atom_type 444s Target id: _reflns.limit_min 444s Found explicit loop category alias: t for reflns 444s Target id: _refln.sin_theta_over_lambda 444s Found explicit loop category alias: r for refln 444s Target id: _cell.reciprocal_length_b 444s Target id: _exptl_crystal.f_000 444s Target id: _geom_angle.value 444s Found explicit loop category alias: a for geom_angle 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _space_group.multiplicity 444s Target id: _refln.f_calc 444s Target id: _diffrn_orient_matrix.ubij 444s Found explicit loop category alias: o for diffrn_orient_matrix 444s Target id: _space_group_symop.t 444s Target id: _space_group_symop.id 444s Target id: _geom_hbond.distance_dh 444s Found explicit loop category alias: g for geom_hbond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _cell.convert_uiso_to_uij 444s Found explicit loop category alias: c for cell 444s Target id: _diffrn_reflns.limit_min 444s Found explicit loop category alias: t for diffrn_reflns 444s Target id: _refine_diff.density_rms 444s Target id: _refine_ls.r_factor_all 444s Target id: geom_angle 444s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 444s dmin = ciffile['_geom.bond_distance_min'] 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for i in __loop_range1: 444s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for j in __loop_range2: 444s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 444s continue 444s 444s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 444s 444s d1 = numpy.linalg.norm( v1) 444s 444s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 444s continue 444s 444s 444s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 444s 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range3 = range(len(ciffile[__pycitems[0]])) 444s __loop_range3 = [a for a in __loop_range3 if a > j] 444s for k in __loop_range3: 444s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 444s continue 444s 444s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 444s 444s d2 = numpy.linalg.norm( v2) 444s 444s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 444s continue 444s 444s 444s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 444s 444s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 444s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 444s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 444s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 444s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 444s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 444s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 444s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 444s 444s 444s 444s 444s 444s 444s 444s 444s Target id: geom_torsion 444s Syntax error at position 1410, line 101372 token =, value = 444s Surrounding text: .atom_site_label_1 = m1.label 444s .atom_site_label_2 *= m2.label 444s .atom_site_label_3 = m3.label 444s 444s Syntax error in method for geom_torsion; leaving as is 444s ("", 'SyntaxError()') 444s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 444s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 444s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 444s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 444s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 444s tok = call_errorfunc(self.errorfunc, errtoken, self) 444s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 444s r = errorfunc(token) 444s ^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 444s raise SyntaxError 444s None 444s Target id: _geom_contact.distance 444s Found explicit loop category alias: c for geom_contact 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _atom_site.tensor_beta 444s Found explicit loop category alias: a for atom_site 444s Target id: _atom_site_aniso.type_symbol 444s Target id: _refln.f_squared_meas 444s Target id: _reflns.limit_max 444s Found explicit loop category alias: t for reflns 444s Target id: _atom_site.fract_xyz 444s Found explicit loop category alias: a for atom_site 444s Target id: _atom_sites_cartn_transform.mat_21 444s Target id: _cell.atomic_mass 444s Target id: _cell.reciprocal_angle_alpha 444s Found explicit loop category alias: c for cell 444s Target id: _exptl_crystal.density_diffrn 444s Target id: _model_site.type_symbol 444s Target id: _exptl_crystal_face.hkl 444s Found explicit loop category alias: f for exptl_crystal_face 444s Target id: _cell.reciprocal_vector_b 444s Found explicit loop category alias: c for cell 444s Target id: _refln.d_spacing 444s Target id: _atom_site.type_symbol 444s Target id: _atom_sites_cartn_transform.mat_23 444s Target id: _model_site.fract_xyz 444s Found explicit loop category alias: m for model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _cell.vector_c 444s Target id: _refln.f_complex 444s Found explicit loop category alias: r for refln 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type_scat 444s Target id: _atom_site_aniso.matrix_u 444s Found explicit loop category alias: a for atom_site_aniso 444s Target id: _cell.reciprocal_length_a 444s Target id: _geom_hbond.angle_dha 444s Found explicit loop category alias: a for geom_hbond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _atom_type_scat.dispersion 444s Found explicit loop category alias: s for atom_type_scat 444s Target id: _model_site.adp_eigen_system 444s Target id: _display_colour.rgb 444s Found explicit loop category alias: c for display_colour 444s Target id: _geom_hbond.distance_ha 444s Found explicit loop category alias: g for geom_hbond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _refine_diff.density_max 444s Target id: _atom_sites_cartn_transform.mat_12 444s Target id: _model_site.radius_bond 444s Found explicit loop category alias: m for model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s Target id: _refln.f_squared_calc 444s Target id: _cell.orthogonal_matrix 444s Found explicit loop category alias: c for cell 444s Target id: _space_group_symop.seitz_matrix 444s Target id: _atom_sites_cartn_transform.mat_13 444s Target id: _atom_sites_cartn_transform.mat_33 444s Target id: _atom_sites_fract_transform.matrix 444s Found explicit loop category alias: a for atom_sites_fract_transform 444s Target id: _atom_site_aniso.matrix_b 444s Found explicit loop category alias: a for atom_site_aniso 444s Target id: _cell.reciprocal_orthogonal_matrix 444s Target id: _space_group_symop.rt 444s Target id: _refln.form_factor_table 444s Found explicit loop category alias: r for refln 444s Target id: _cell.reciprocal_angle_beta 444s Found explicit loop category alias: c for cell 444s Target id: _refln.a_calc 444s Target id: _atom_type_scat.hi_ang_fox_coeffs 444s Found explicit loop category alias: t for atom_type_scat 444s Target id: _space_group_symop.r 444s Target id: _refln.b_calc 444s Target id: _atom_type_scat.dispersion_real 444s Found explicit loop category alias: q for atom_type_scat 444s 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 }"] 444s 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 }"] 444s 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 }"] 444s 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 }'] 444s 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 }'] 444s 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 }"] 444s 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 }'] 444s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 444s def AtomType (s,ciffile): 444s m = len( s) 444s n = 1 444s 444s if m>1 and s[1] not in '0123456789': 444s n = 2 444s 444s 444s if m>2 and s[2] in '+-': 444s n = 3 444s 444s 444s if m>3 and s[3] in '+-': 444s n = 4 444s 444s 444s AtomType = s[0:n] 444s 444s 444s return AtomType 444s 444s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods). 444s def SymKey (s,ciffile): 444s if s=='.': 444s n = 1 444s 444s else: 444s n = int( s[0]) 444s 444s SymKey = n 444s 444s 444s return SymKey 444s 444s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 444s def SymLat (s,ciffile): 444s if s[0]==' ': 444s v = StarList([5,5,5]) 444s 444s else: 444s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 444s 444s SymLat = numpy.subtract(v,5) 444s 444s 444s return SymLat 444s 444s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 444s def SeitzFromJones (j,ciffile): 444s joneschrs = "123456xyz/,+- " 444s 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') 444s 444s axis = 0 444s 444s sign = 1 444s 444s inum = 0 444s 444s for i in range(0,numpy.subtract(len( j),1)+1,1): 444s c = j[i] 444s if c not in joneschrs: 444s print( 'illegal char in symmetry xyz') 444s 444s 444s if c==' ': 444s continue 444s 444s 444s if c==',': 444s axis = drel_runtime.aug_add(axis,1) 444s inum = 0 444s 444s sign = 1 444s 444s 444s elif c=='+': 444s sign = drel_runtime.drel_dot(+1,1) 444s 444s elif c=='-': 444s sign = drel_runtime.drel_dot(-1,1) 444s 444s elif c=='x': 444s s[axis,0] = sign 444s 444s elif c=='y': 444s s[axis,1] = sign 444s 444s elif c=='z': 444s s[axis,2] = sign 444s 444s else: 444s if inum==0: 444s m = int( c) 444s 444s if inum==1 and c!='/': 444s print( 'illegal num in symmetry xyz') 444s 444s 444s if inum==2: 444s n = int( c) 444s if n==5: 444s print( 'illegal translation in symmetry xyz') 444s 444s 444s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 444s 444s sign = 1 444s 444s 444s 444s inum = drel_runtime.aug_add(inum,1) 444s 444s 444s 444s 444s 444s SeitzFromJones = s 444s 444s 444s return SeitzFromJones 444s 444s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 444s def Closest (v,w,ciffile): 444s d = numpy.subtract(v,w) 444s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 444s 444s Closest = list( [drel_runtime.drel_add(v,t),t]) 444s 444s 444s return Closest 444s 444s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 444s def Symop (n,t,ciffile): 444s d = drel_runtime.drel_add(t,5) 444s 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])) 444s 444s 444s return Symop 444s 444s Set sub_subject to space_group_symop 444s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 444s def SymEquiv (c,x,ciffile): 444s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 444s 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)) 444s 444s 444s return SymEquiv 444s 444s demo_dic0.1.1 is a DDLm dictionary 444s Import mode All applied to following frames 444s [] 444s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 444s Expansion list:{} 444s Expansion cat/obj values: {} 444s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 444s Doing full dictionary initialisation 444s Target id: simple_array_axis 444s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 444s seen_sets = list() 444s seen_axes = list() 444s coupled_sets = list() 444s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 444s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 444s 444s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 444s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 444s 444s else: 444s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 444s 444s 444s 444s coupled_axes = list() 444s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for __pi2 in __loop_range2: 444s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 444s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 444s 444s 444s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_axis.id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for __pi2 in __loop_range2: 444s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 444s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 444s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 444s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 444s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 444s 444s 444s 444s 444s Target id: _axis.vector[2] 444s Target id: diffrn_scan_simple_frames 444s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 444s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_scan_array_data.scan_id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 444s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 444s __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)]]}) 444s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 444s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 444s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 444s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 444s __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))])]}) 444s 444s 444s 444s 444s Target id: _diffrn_data_frame.key 444s Found explicit loop category alias: ddf for diffrn_data_frame 444s Target id: _axis.offset 444s Target id: _full_frame.scan_id 444s Target id: diffrn_scan_frame 444s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 444s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 444s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 444s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 444s 444s 444s 444s Target id: _diffrn_scan_frame.key 444s Target id: _full_frame.id 444s Target id: _diffrn_detector_element.key 444s Target id: _full_frame.frame_id 444s Target id: _diffrn_scan.number_of_scanned_axes 444s Found explicit loop category alias: ds for diffrn_scan 444s Target id: _scan_array_data.array_data 444s Found explicit loop category alias: sad for scan_array_data 444s Set sub_subject to diffrn_scan 444s Set sub_subject to diffrn_scan_frame 444s Set sub_subject to full_frame 444s Set sub_subject to array_data 444s Target id: _diffrn_data_frame.detector_element_key 444s Target id: _axis.vector[3] 444s Target id: array_data 444s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 444s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for __pi2 in __loop_range2: 444s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 444s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 444s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 444s 444s 444s 444s 444s Target id: _simple_array_axis.offset_convention2 444s Found explicit loop category alias: saa for simple_array_axis 444s Target id: _array_structure_list_axis.id 444s Target id: _array_structure_list.id 444s Target id: _axis.vector_convention2 444s Target id: _axis.vector 444s Target id: _axis.offset_convention2 444s Target id: _diffrn_scan_simple.axis_id 444s Found explicit loop category alias: dss for diffrn_scan_simple 444s Target id: simple_data_axis 444s Set sub_subject to diffrn_scan 444s Set sub_subject to full_frame 444s Set sub_subject to diffrn_scan_simple 444s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 444s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_scan_array_data.scan_id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 444s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 444s 444s frame_key = StarList([scan_id,one_frame_id]) 444s 444s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 444s 444s maxprec = 0 444s 444s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_array_structure_list.array_id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for __pi2 in __loop_range2: 444s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 444s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 444s precedence = ciffile["_array_structure_list.precedence"][__pi2] 444s 444s maxprec = max( StarList([maxprec,precedence])) 444s 444s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range3 = range(len(ciffile[__pycitems[0]])) 444s for __pi3 in __loop_range3: 444s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 444s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 444s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 444s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 444s 444s 444s 444s 444s 444s 444s 444s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 444s __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')]}) 444s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 444s 444s 444s 444s 444s Target id: _diffrn_scan_axis.key 444s Target id: scan_array_data 444s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 444s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 444s 444s 444s 444s Target id: _simple_array_axis.vector_convention2 444s Found explicit loop category alias: saa for simple_array_axis 444s Target id: _axis.key 444s Target id: _axis.vector[1] 444s Target id: _diffrn_scan.number_of_detectors 444s Target id: _diffrn_scan.frame_id_start 444s Found explicit loop category alias: ds for diffrn_scan 444s Target id: _diffrn_scan_simple_frames.id 444s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 444s Target id: _diffrn_detector_monolithic_element.key 444s Target id: _diffrn_detector.number_of_elements 444s Found explicit loop category alias: dd for diffrn_detector 444s All recursive calls will set allow_defaults to False 444s Recursion watch: call stack: ['_full_frame.id'] 444s Aliases for _full_frame.id: [] 444s **Now constructing category full_frame using DDLm attributes** 444s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 444s Aliases for _diffrn_data_frame.detector_element_key: [] 444s Executing function for _diffrn_data_frame.detector_element_key: 444s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 444s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 444s Function passed variables 'element1' 'adscq210-sn457' 444s Function passed variables 'element1' 'adscq210-sn457' 444s Function passed variables 'element1' 'adscq210-sn457' 444s Function passed variables 'element1' 'adscq210-sn457' 444s Function passed variables 'element1' 'adscq210-sn457' 444s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id'] 444s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 444s _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']] 444s 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']} 444s 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']] 444s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 444s Aliases for _diffrn_detector_monolithic_element.key: [] 444s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 444s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 444s Aliases for _diffrn_detector_monolithic.id: [] 444s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 444s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 444s Aliases for _diffrn_detector.number_of_elements: [] 444s Executing function for _diffrn_detector.number_of_elements: 444s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s Function passed variables 'adscq210-sn457' 444s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'} 444s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 444s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 444s _diffrn_detector.diffrn_id: is_value False provide_value False value ['DS1'] 444s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 444s Turning [1] into string 444s 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']} 444s Set _diffrn_detector.number_of_elements to derived value [1] 444s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s Source dataname set: {'diffrn_id', 'number_of_elements', 'gain_setting', 'description', 'make', 'layer_thickness', 'id', 'number_of_axes'} 444s Target dataname set: {'id'} 444s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 444s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s 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']} 444s Fixing item order for ['_diffrn_detector_monolithic.id'] 444s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 444s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 444s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 444s Aliases for _diffrn_detector_element.key: [] 444s Executing function for _diffrn_detector_element.key: 444s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 444s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 444s Function passed variables 'element1' 'adscq210-sn457' 444s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 444s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 444s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s 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']} 444s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s Source dataname set: {'key', 'reference_center_slow', 'detector_id', 'reference_center_units', 'id', 'reference_center_fast'} 444s Target dataname set: {'id', 'detector_id', 'key'} 444s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 444s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 444s Source dataname set: {'id'} 444s Target dataname set: {'id', 'detector_id', 'key'} 444s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 444s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s 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']} 444s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 444s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s 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']} 444s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 444s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 444s 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']} 444s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 444s **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']} 444s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 444s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 444s Aliases for _diffrn_data_frame.key: [] 444s Executing function for _diffrn_data_frame.key: 444s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 444s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 444s Function passed variables 'scan1' 'frame1' 444s Function passed variables 'scan1' 'frame2' 444s Function passed variables 'scan1' 'frame3' 444s Function passed variables 'scan1' 'frame4' 444s Function passed variables 'scan1' 'frame5' 444s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id'] 444s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 444s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s 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']} 444s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 444s Source dataname set: {'array_section_id', 'key', 'scan_id', 'array_id', 'detector_id', 'details', 'detector_element_id', 'center_slow', 'binary_id', 'center_fast', 'id', 'detector_element_key', 'center_units'} 444s Target dataname set: {'scan_id', 'array_id', 'frame_id', 'detector_element_id', 'binary_id', 'id', 'detector_element_key'} 444s Projecting through following datanames from diffrn_data_frame to full_frame{'scan_id', 'array_id', 'detector_element_id', 'binary_id'} 444s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 444s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 444s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 444s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 444s Source dataname set: {'id', 'detector_id', 'key'} 444s Target dataname set: {'scan_id', 'array_id', 'frame_id', 'detector_element_id', 'binary_id', 'id', 'detector_element_key'} 444s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 444s Adding _full_frame.id, found pre-existing names: [] 444s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s 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']}. 444s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 444s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _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']] 444s 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']} 444s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 444s _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']] 444s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 444s 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']} 444s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.detector_element_key', '_full_frame.id'] 444s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 444s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 444s 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.array_id']} 444s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id'] 444s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 444s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 444s 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.array_id', '_full_frame.detector_element_id']} 444s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id', '_full_frame.detector_element_id'] 444s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 444s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 444s 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.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id']} 444s Fixing item order for ['_full_frame.id'] 444s **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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5']} 444s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 444s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 444s CIF_CORE3.0.06 is a DDLm dictionary 444s Import mode All applied to following frames 444s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 444s TEMPL_ATTR1.4.08 is a DDLm dictionary 444s Import mode All applied to following frames 444s [] 444s Loopable cats:[] 444s Expansion list:{} 444s Expansion cat/obj values: {} 444s Keys for categories{} 444s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 444s COM_VAL1.4.05 is a DDLm dictionary 444s Import mode All applied to following frames 444s [] 444s Loopable cats:[] 444s Expansion list:{} 444s Expansion cat/obj values: {} 444s Keys for categories{} 444s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 444s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 444s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 444s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 444s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 444s Doing full dictionary initialisation 444s Target id: _cell.convert_uij_to_betaij 444s Found explicit loop category alias: c for cell 444s Target id: _cell.vector_b 444s Target id: _cell.reciprocal_metric_tensor 444s Found explicit loop category alias: c for cell 444s Target id: _geom_bond.distance 444s Found explicit loop category alias: b for geom_bond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _refln.intensity_calc 444s Target id: _space_group.crystal_system 444s Target id: _cell.reciprocal_vector_a 444s Found explicit loop category alias: c for cell 444s Target id: model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 444s atomlist = list() 444s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_atom_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 444s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 444s 444s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 444s 444s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 444s 444s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 444s 444s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 444s 444s 444s molelist = list() 444s dmin = ciffile['_geom.bond_distance_min'] 444s m = 0 444s n = 0 444s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 444s if m1!=0: 444s continue 444s 444s m = drel_runtime.aug_add(m,1) 444s 444s n = drel_runtime.aug_add(n,1) 444s 444s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 444s 444s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 444s 444s while True: 444s connect = "no" 444s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 444s if m2!=m: 444s continue 444s 444s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 444s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 444s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_space_group_symop.id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for ns in __loop_range2: 444s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 444s bxyz,tran = Closest( axyz,a2,ciffile) 444s 444s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 444s 444s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 444s 444s if d>dmin and d %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_atom_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 444s if type not in typelist: 444s typelist = drel_runtime.aug_append(typelist,type) 444s 444s 444s 444s for type in copy(typelist): 444s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 444s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 444s 444s 444s 444s Target id: _refln.a_meas 444s Target id: _refine_ls.f_calc_precision 444s Target id: _atom_site.site_symmetry_multiplicity 444s Found explicit loop category alias: a for atom_site 444s Target id: _cell.metric_tensor 444s Found explicit loop category alias: c for cell 444s Target id: _atom_type_scat.dispersion_imag 444s Found explicit loop category alias: q for atom_type_scat 444s Target id: _diffrn_reflns_transf_matrix.tij 444s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 444s Target id: _diffrn_orient_refln.hkl 444s Found explicit loop category alias: a for diffrn_orient_refln 444s Target id: geom_contact 444s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for __pi1 in __loop_range1: 444s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 444s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 444s 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for __pi2 in __loop_range2: 444s if ciffile["_model_site.symop"][__pi2]!='1_555': 444s continue 444s 444s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 444s 444s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 444s 444s label = ciffile["_model_site.label"][__pi2] 444s 444s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_space_group_symop.id'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range3 = range(len(ciffile[__pycitems[0]])) 444s for ns in __loop_range3: 444s 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]) 444s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 444s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 444s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 444s tran = list( StarList([i,j,k])) 444s bxyz = drel_runtime.drel_add(axyz,tran) 444s 444s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 444s 444s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 444s 444s if dradc: 444s continue 444s 444s 444s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 444s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 444s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 444s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 444s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s 444s Target id: _diffrn_standard_refln.hkl 444s Found explicit loop category alias: d for diffrn_standard_refln 444s Target id: _cell.vector_a 444s Target id: _refln.f_meas_su 444s Target id: _atom_sites_cartn_transform.mat_11 444s Target id: _refln.phase_calc 444s Target id: _refln.b_meas 444s Target id: geom_bond 444s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 444s dmin = ciffile['_geom.bond_distance_min'] 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for i in __loop_range1: 444s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for j in __loop_range2: 444s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 444s continue 444s 444s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 444s 444s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 444s continue 444s 444s 444s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 444s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 444s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 444s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 444s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 444s 444s 444s 444s 444s 444s 444s Target id: _model_site.cartn_xyz 444s Found explicit loop category alias: m for model_site 444s Target id: _diffrn_reflns.limit_max 444s Found explicit loop category alias: t for diffrn_reflns 444s Target id: _cell.reciprocal_angle_gamma 444s Found explicit loop category alias: c for cell 444s Target id: _model_site.radius_contact 444s Found explicit loop category alias: m for model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s Target id: _cell.reciprocal_vector_c 444s Found explicit loop category alias: c for cell 444s Target id: _cell.volume 444s Found explicit loop category alias: c for cell 444s Target id: _atom_type.number_in_cell 444s Found explicit loop category alias: t for atom_type 444s Target id: _reflns.limit_min 444s Found explicit loop category alias: t for reflns 444s Target id: _refln.sin_theta_over_lambda 444s Found explicit loop category alias: r for refln 444s Target id: _cell.reciprocal_length_b 444s Target id: _exptl_crystal.f_000 444s Target id: _geom_angle.value 444s Found explicit loop category alias: a for geom_angle 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _space_group.multiplicity 444s Target id: _refln.f_calc 444s Target id: _diffrn_orient_matrix.ubij 444s Found explicit loop category alias: o for diffrn_orient_matrix 444s Target id: _space_group_symop.t 444s Target id: _space_group_symop.id 444s Target id: _geom_hbond.distance_dh 444s Found explicit loop category alias: g for geom_hbond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _cell.convert_uiso_to_uij 444s Found explicit loop category alias: c for cell 444s Target id: _diffrn_reflns.limit_min 444s Found explicit loop category alias: t for diffrn_reflns 444s Target id: _refine_diff.density_rms 444s Target id: _refine_ls.r_factor_all 444s Target id: geom_angle 444s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 444s dmin = ciffile['_geom.bond_distance_min'] 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range1 = range(len(ciffile[__pycitems[0]])) 444s for i in __loop_range1: 444s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range2 = range(len(ciffile[__pycitems[0]])) 444s for j in __loop_range2: 444s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 444s continue 444s 444s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 444s 444s d1 = numpy.linalg.norm( v1) 444s 444s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 444s continue 444s 444s 444s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 444s 444s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 444s print('names in cat = %s' % repr(__pyallitems)) 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('names in cat -> %s' % repr(__pycitems)) 444s if len(__pycitems)==0: 444s __pydummy = ciffile['_model_site.label'] 444s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 444s print('After category creation, names in cat ->' + repr(__pycitems)) 444s 444s __loop_range3 = range(len(ciffile[__pycitems[0]])) 444s __loop_range3 = [a for a in __loop_range3 if a > j] 444s for k in __loop_range3: 444s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 444s continue 444s 444s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 444s 444s d2 = numpy.linalg.norm( v2) 444s 444s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 444s continue 444s 444s 444s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 444s 444s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 444s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 444s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 444s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 444s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 444s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 444s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 444s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 444s 444s 444s 444s 444s 444s 444s 444s 444s Target id: geom_torsion 444s Syntax error at position 1410, line 108093 token =, value = 444s Surrounding text: .atom_site_label_1 = m1.label 444s .atom_site_label_2 *= m2.label 444s .atom_site_label_3 = m3.label 444s 444s Syntax error in method for geom_torsion; leaving as is 444s ("", 'SyntaxError()') 444s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 444s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 444s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 444s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 444s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 444s tok = call_errorfunc(self.errorfunc, errtoken, self) 444s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 444s r = errorfunc(token) 444s ^^^^^^^^^^^^^^^^ 444s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 444s raise SyntaxError 444s None 444s Target id: _geom_contact.distance 444s Found explicit loop category alias: c for geom_contact 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _atom_site.tensor_beta 444s Found explicit loop category alias: a for atom_site 444s Target id: _atom_site_aniso.type_symbol 444s Target id: _refln.f_squared_meas 444s Target id: _reflns.limit_max 444s Found explicit loop category alias: t for reflns 444s Target id: _atom_site.fract_xyz 444s Found explicit loop category alias: a for atom_site 444s Target id: _atom_sites_cartn_transform.mat_21 444s Target id: _cell.atomic_mass 444s Target id: _cell.reciprocal_angle_alpha 444s Found explicit loop category alias: c for cell 444s Target id: _exptl_crystal.density_diffrn 444s Target id: _model_site.type_symbol 444s Target id: _exptl_crystal_face.hkl 444s Found explicit loop category alias: f for exptl_crystal_face 444s Target id: _cell.reciprocal_vector_b 444s Found explicit loop category alias: c for cell 444s Target id: _refln.d_spacing 444s Target id: _atom_site.type_symbol 444s Target id: _atom_sites_cartn_transform.mat_23 444s Target id: _model_site.fract_xyz 444s Found explicit loop category alias: m for model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _cell.vector_c 444s Target id: _refln.f_complex 444s Found explicit loop category alias: r for refln 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type_scat 444s Target id: _atom_site_aniso.matrix_u 444s Found explicit loop category alias: a for atom_site_aniso 444s Target id: _cell.reciprocal_length_a 444s Target id: _geom_hbond.angle_dha 444s Found explicit loop category alias: a for geom_hbond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _atom_type_scat.dispersion 444s Found explicit loop category alias: s for atom_type_scat 444s Target id: _model_site.adp_eigen_system 444s Target id: _display_colour.rgb 444s Found explicit loop category alias: c for display_colour 444s Target id: _geom_hbond.distance_ha 444s Found explicit loop category alias: g for geom_hbond 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_site 444s Target id: _refine_diff.density_max 444s Target id: _atom_sites_cartn_transform.mat_12 444s Target id: _model_site.radius_bond 444s Found explicit loop category alias: m for model_site 444s Found category used as item tag: subscribing 444s Set sub_subject to atom_type 444s Target id: _refln.f_squared_calc 444s Target id: _cell.orthogonal_matrix 444s Found explicit loop category alias: c for cell 444s Target id: _space_group_symop.seitz_matrix 444s Target id: _atom_sites_cartn_transform.mat_13 444s Target id: _atom_sites_cartn_transform.mat_33 444s Target id: _atom_sites_fract_transform.matrix 444s Found explicit loop category alias: a for atom_sites_fract_transform 444s Target id: _atom_site_aniso.matrix_b 444s Found explicit loop category alias: a for atom_site_aniso 444s Target id: _cell.reciprocal_orthogonal_matrix 444s Target id: _space_group_symop.rt 444s Target id: _refln.form_factor_table 444s Found explicit loop category alias: r for refln 444s Target id: _cell.reciprocal_angle_beta 444s Found explicit loop category alias: c for cell 444s Target id: _refln.a_calc 444s Target id: _atom_type_scat.hi_ang_fox_coeffs 444s Found explicit loop category alias: t for atom_type_scat 444s Target id: _space_group_symop.r 444s Target id: _refln.b_calc 444s Target id: _atom_type_scat.dispersion_real 444s Found explicit loop category alias: q for atom_type_scat 444s 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 }"] 444s 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 }"] 444s 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 }"] 444s 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 }'] 444s 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 }'] 444s 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 }"] 444s 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 }'] 444s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 444s def AtomType (s,ciffile): 444s m = len( s) 444s n = 1 444s 444s if m>1 and s[1] not in '0123456789': 444s n = 2 444s 444s 444s if m>2 and s[2] in '+-': 444s n = 3 444s 444s 444s if m>3 and s[3] in '+-': 444s n = 4 444s 444s 444s AtomType = s[0:n] 444s 444s 444s return AtomType 444s 444s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 444s def SymKey (s,ciffile): 444s if s=='.': 444s n = 1 444s 444s else: 444s n = int( s[0]) 444s 444s SymKey = n 444s 444s 444s return SymKey 444s 444s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 444s def SymLat (s,ciffile): 444s if s[0]==' ': 444s v = StarList([5,5,5]) 444s 444s else: 444s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 444s 444s SymLat = numpy.subtract(v,5) 444s 444s 444s return SymLat 444s 444s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 444s def SeitzFromJones (j,ciffile): 444s joneschrs = "123456xyz/,+- " 444s 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') 444s 444s axis = 0 444s 444s sign = 1 444s 444s inum = 0 444s 444s for i in range(0,numpy.subtract(len( j),1)+1,1): 444s c = j[i] 444s if c not in joneschrs: 444s print( 'illegal char in symmetry xyz') 444s 444s 444s if c==' ': 444s continue 444s 444s 444s if c==',': 444s axis = drel_runtime.aug_add(axis,1) 444s inum = 0 444s 444s sign = 1 444s 444s 444s elif c=='+': 444s sign = drel_runtime.drel_dot(+1,1) 444s 444s elif c=='-': 444s sign = drel_runtime.drel_dot(-1,1) 444s 444s elif c=='x': 444s s[axis,0] = sign 444s 444s elif c=='y': 444s s[axis,1] = sign 444s 444s elif c=='z': 444s s[axis,2] = sign 444s 444s else: 444s if inum==0: 444s m = int( c) 444s 444s if inum==1 and c!='/': 444s print( 'illegal num in symmetry xyz') 444s 444s 444s if inum==2: 444s n = int( c) 444s if n==5: 444s print( 'illegal translation in symmetry xyz') 444s 444s 444s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 444s 444s sign = 1 444s 444s 444s 444s inum = drel_runtime.aug_add(inum,1) 444s 444s 444s 444s 444s 444s SeitzFromJones = s 444s 444s 444s return SeitzFromJones 444s 444s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 444s def Closest (v,w,ciffile): 444s d = numpy.subtract(v,w) 444s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 444s 444s Closest = list( [drel_runtime.drel_add(v,t),t]) 444s 444s 444s return Closest 444s 444s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 444s def Symop (n,t,ciffile): 444s d = drel_runtime.drel_add(t,5) 444s 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])) 444s 444s 444s return Symop 444s 444s Set sub_subject to space_group_symop 444s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 444s def SymEquiv (c,x,ciffile): 444s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 444s 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)) 444s 444s 444s return SymEquiv 444s 444s CIF_CORE3.0.06 is a DDLm dictionary 444s Import mode All applied to following frames 445s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 445s TEMPL_ATTR1.4.08 is a DDLm dictionary 445s Import mode All applied to following frames 445s [] 445s Loopable cats:[] 445s Expansion list:{} 445s Expansion cat/obj values: {} 445s Keys for categories{} 445s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 445s COM_VAL1.4.05 is a DDLm dictionary 445s Import mode All applied to following frames 445s [] 445s Loopable cats:[] 445s Expansion list:{} 445s Expansion cat/obj values: {} 445s Keys for categories{} 445s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 445s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 445s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 445s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 445s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 445s Doing full dictionary initialisation 445s Target id: _cell.convert_uij_to_betaij 445s Found explicit loop category alias: c for cell 445s Target id: _cell.vector_b 445s Target id: _cell.reciprocal_metric_tensor 445s Found explicit loop category alias: c for cell 445s Target id: _geom_bond.distance 445s Found explicit loop category alias: b for geom_bond 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _refln.intensity_calc 445s Target id: _space_group.crystal_system 445s Target id: _cell.reciprocal_vector_a 445s Found explicit loop category alias: c for cell 445s Target id: model_site 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_type 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_type 445s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 445s atomlist = list() 445s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_atom_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range1 = range(len(ciffile[__pycitems[0]])) 445s for __pi1 in __loop_range1: 445s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 445s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 445s 445s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 445s 445s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 445s 445s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 445s 445s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 445s 445s 445s molelist = list() 445s dmin = ciffile['_geom.bond_distance_min'] 445s m = 0 445s n = 0 445s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 445s if m1!=0: 445s continue 445s 445s m = drel_runtime.aug_add(m,1) 445s 445s n = drel_runtime.aug_add(n,1) 445s 445s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 445s 445s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 445s 445s while True: 445s connect = "no" 445s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 445s if m2!=m: 445s continue 445s 445s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 445s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 445s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_space_group_symop.id'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range2 = range(len(ciffile[__pycitems[0]])) 445s for ns in __loop_range2: 445s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 445s bxyz,tran = Closest( axyz,a2,ciffile) 445s 445s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 445s 445s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 445s 445s if d>dmin and d %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_atom_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range1 = range(len(ciffile[__pycitems[0]])) 445s for __pi1 in __loop_range1: 445s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 445s if type not in typelist: 445s typelist = drel_runtime.aug_append(typelist,type) 445s 445s 445s 445s for type in copy(typelist): 445s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 445s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 445s 445s 445s 445s Target id: _refln.a_meas 445s Target id: _refine_ls.f_calc_precision 445s Target id: _atom_site.site_symmetry_multiplicity 445s Found explicit loop category alias: a for atom_site 445s Target id: _cell.metric_tensor 445s Found explicit loop category alias: c for cell 445s Target id: _atom_type_scat.dispersion_imag 445s Found explicit loop category alias: q for atom_type_scat 445s Target id: _diffrn_reflns_transf_matrix.tij 445s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 445s Target id: _diffrn_orient_refln.hkl 445s Found explicit loop category alias: a for diffrn_orient_refln 445s Target id: geom_contact 445s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range1 = range(len(ciffile[__pycitems[0]])) 445s for __pi1 in __loop_range1: 445s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 445s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 445s 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range2 = range(len(ciffile[__pycitems[0]])) 445s for __pi2 in __loop_range2: 445s if ciffile["_model_site.symop"][__pi2]!='1_555': 445s continue 445s 445s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 445s 445s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 445s 445s label = ciffile["_model_site.label"][__pi2] 445s 445s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_space_group_symop.id'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range3 = range(len(ciffile[__pycitems[0]])) 445s for ns in __loop_range3: 445s 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]) 445s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 445s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 445s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 445s tran = list( StarList([i,j,k])) 445s bxyz = drel_runtime.drel_add(axyz,tran) 445s 445s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 445s 445s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 445s 445s if dradc: 445s continue 445s 445s 445s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 445s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 445s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 445s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 445s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 445s 445s 445s 445s 445s 445s 445s 445s 445s 445s 445s 445s 445s Target id: _diffrn_standard_refln.hkl 445s Found explicit loop category alias: d for diffrn_standard_refln 445s Target id: _cell.vector_a 445s Target id: _refln.f_meas_su 445s Target id: _atom_sites_cartn_transform.mat_11 445s Target id: _refln.phase_calc 445s Target id: _refln.b_meas 445s Target id: geom_bond 445s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 445s dmin = ciffile['_geom.bond_distance_min'] 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range1 = range(len(ciffile[__pycitems[0]])) 445s for i in __loop_range1: 445s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range2 = range(len(ciffile[__pycitems[0]])) 445s for j in __loop_range2: 445s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 445s continue 445s 445s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 445s 445s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 445s continue 445s 445s 445s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 445s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 445s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 445s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 445s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 445s 445s 445s 445s 445s 445s 445s Target id: _model_site.cartn_xyz 445s Found explicit loop category alias: m for model_site 445s Target id: _diffrn_reflns.limit_max 445s Found explicit loop category alias: t for diffrn_reflns 445s Target id: _cell.reciprocal_angle_gamma 445s Found explicit loop category alias: c for cell 445s Target id: _model_site.radius_contact 445s Found explicit loop category alias: m for model_site 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_type 445s Target id: _cell.reciprocal_vector_c 445s Found explicit loop category alias: c for cell 445s Target id: _cell.volume 445s Found explicit loop category alias: c for cell 445s Target id: _atom_type.number_in_cell 445s Found explicit loop category alias: t for atom_type 445s Target id: _reflns.limit_min 445s Found explicit loop category alias: t for reflns 445s Target id: _refln.sin_theta_over_lambda 445s Found explicit loop category alias: r for refln 445s Target id: _cell.reciprocal_length_b 445s Target id: _exptl_crystal.f_000 445s Target id: _geom_angle.value 445s Found explicit loop category alias: a for geom_angle 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _space_group.multiplicity 445s Target id: _refln.f_calc 445s Target id: _diffrn_orient_matrix.ubij 445s Found explicit loop category alias: o for diffrn_orient_matrix 445s Target id: _space_group_symop.t 445s Target id: _space_group_symop.id 445s Target id: _geom_hbond.distance_dh 445s Found explicit loop category alias: g for geom_hbond 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _cell.convert_uiso_to_uij 445s Found explicit loop category alias: c for cell 445s Target id: _diffrn_reflns.limit_min 445s Found explicit loop category alias: t for diffrn_reflns 445s Target id: _refine_diff.density_rms 445s Target id: _refine_ls.r_factor_all 445s Target id: geom_angle 445s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 445s dmin = ciffile['_geom.bond_distance_min'] 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range1 = range(len(ciffile[__pycitems[0]])) 445s for i in __loop_range1: 445s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range2 = range(len(ciffile[__pycitems[0]])) 445s for j in __loop_range2: 445s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 445s continue 445s 445s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 445s 445s d1 = numpy.linalg.norm( v1) 445s 445s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 445s continue 445s 445s 445s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 445s 445s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 445s print('names in cat = %s' % repr(__pyallitems)) 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('names in cat -> %s' % repr(__pycitems)) 445s if len(__pycitems)==0: 445s __pydummy = ciffile['_model_site.label'] 445s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 445s print('After category creation, names in cat ->' + repr(__pycitems)) 445s 445s __loop_range3 = range(len(ciffile[__pycitems[0]])) 445s __loop_range3 = [a for a in __loop_range3 if a > j] 445s for k in __loop_range3: 445s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 445s continue 445s 445s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 445s 445s d2 = numpy.linalg.norm( v2) 445s 445s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 445s continue 445s 445s 445s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 445s 445s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 445s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 445s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 445s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 445s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 445s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 445s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 445s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 445s 445s 445s 445s 445s 445s 445s 445s 445s Target id: geom_torsion 445s Syntax error at position 1410, line 114147 token =, value = 445s Surrounding text: .atom_site_label_1 = m1.label 445s .atom_site_label_2 *= m2.label 445s .atom_site_label_3 = m3.label 445s 445s Syntax error in method for geom_torsion; leaving as is 445s ("", 'SyntaxError()') 445s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 445s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 445s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 445s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 445s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 445s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 445s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 445s tok = call_errorfunc(self.errorfunc, errtoken, self) 445s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 445s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 445s r = errorfunc(token) 445s ^^^^^^^^^^^^^^^^ 445s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 445s raise SyntaxError 445s None 445s Target id: _geom_contact.distance 445s Found explicit loop category alias: c for geom_contact 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _atom_site.tensor_beta 445s Found explicit loop category alias: a for atom_site 445s Target id: _atom_site_aniso.type_symbol 445s Target id: _refln.f_squared_meas 445s Target id: _reflns.limit_max 445s Found explicit loop category alias: t for reflns 445s Target id: _atom_site.fract_xyz 445s Found explicit loop category alias: a for atom_site 445s Target id: _atom_sites_cartn_transform.mat_21 445s Target id: _cell.atomic_mass 445s Target id: _cell.reciprocal_angle_alpha 445s Found explicit loop category alias: c for cell 445s Target id: _exptl_crystal.density_diffrn 445s Target id: _model_site.type_symbol 445s Target id: _exptl_crystal_face.hkl 445s Found explicit loop category alias: f for exptl_crystal_face 445s Target id: _cell.reciprocal_vector_b 445s Found explicit loop category alias: c for cell 445s Target id: _refln.d_spacing 445s Target id: _atom_site.type_symbol 445s Target id: _atom_sites_cartn_transform.mat_23 445s Target id: _model_site.fract_xyz 445s Found explicit loop category alias: m for model_site 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _cell.vector_c 445s Target id: _refln.f_complex 445s Found explicit loop category alias: r for refln 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_type_scat 445s Target id: _atom_site_aniso.matrix_u 445s Found explicit loop category alias: a for atom_site_aniso 445s Target id: _cell.reciprocal_length_a 445s Target id: _geom_hbond.angle_dha 445s Found explicit loop category alias: a for geom_hbond 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _atom_type_scat.dispersion 445s Found explicit loop category alias: s for atom_type_scat 445s Target id: _model_site.adp_eigen_system 445s Target id: _display_colour.rgb 445s Found explicit loop category alias: c for display_colour 445s Target id: _geom_hbond.distance_ha 445s Found explicit loop category alias: g for geom_hbond 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_site 445s Target id: _refine_diff.density_max 445s Target id: _atom_sites_cartn_transform.mat_12 445s Target id: _model_site.radius_bond 445s Found explicit loop category alias: m for model_site 445s Found category used as item tag: subscribing 445s Set sub_subject to atom_type 445s Target id: _refln.f_squared_calc 445s Target id: _cell.orthogonal_matrix 445s Found explicit loop category alias: c for cell 445s Target id: _space_group_symop.seitz_matrix 445s Target id: _atom_sites_cartn_transform.mat_13 445s Target id: _atom_sites_cartn_transform.mat_33 445s Target id: _atom_sites_fract_transform.matrix 445s Found explicit loop category alias: a for atom_sites_fract_transform 445s Target id: _atom_site_aniso.matrix_b 445s Found explicit loop category alias: a for atom_site_aniso 445s Target id: _cell.reciprocal_orthogonal_matrix 445s Target id: _space_group_symop.rt 445s Target id: _refln.form_factor_table 445s Found explicit loop category alias: r for refln 445s Target id: _cell.reciprocal_angle_beta 445s Found explicit loop category alias: c for cell 445s Target id: _refln.a_calc 445s Target id: _atom_type_scat.hi_ang_fox_coeffs 445s Found explicit loop category alias: t for atom_type_scat 445s Target id: _space_group_symop.r 445s Target id: _refln.b_calc 445s Target id: _atom_type_scat.dispersion_real 445s Found explicit loop category alias: q for atom_type_scat 445s 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 }"] 445s 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 }"] 445s 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 }"] 445s 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 }'] 445s 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 }'] 445s 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 }"] 445s 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 }'] 445s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 445s def AtomType (s,ciffile): 445s m = len( s) 445s n = 1 445s 445s if m>1 and s[1] not in '0123456789': 445s n = 2 445s 445s 445s if m>2 and s[2] in '+-': 445s n = 3 445s 445s 445s if m>3 and s[3] in '+-': 445s n = 4 445s 445s 445s AtomType = s[0:n] 445s 445s 445s return AtomType 445s 446s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods). 446s def SymKey (s,ciffile): 446s if s=='.': 446s n = 1 446s 446s else: 446s n = int( s[0]) 446s 446s SymKey = n 446s 446s 446s return SymKey 446s 446s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 446s def SymLat (s,ciffile): 446s if s[0]==' ': 446s v = StarList([5,5,5]) 446s 446s else: 446s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 446s 446s SymLat = numpy.subtract(v,5) 446s 446s 446s return SymLat 446s 446s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 446s def SeitzFromJones (j,ciffile): 446s joneschrs = "123456xyz/,+- " 446s 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') 446s 446s axis = 0 446s 446s sign = 1 446s 446s inum = 0 446s 446s for i in range(0,numpy.subtract(len( j),1)+1,1): 446s c = j[i] 446s if c not in joneschrs: 446s print( 'illegal char in symmetry xyz') 446s 446s 446s if c==' ': 446s continue 446s 446s 446s if c==',': 446s axis = drel_runtime.aug_add(axis,1) 446s inum = 0 446s 446s sign = 1 446s 446s 446s elif c=='+': 446s sign = drel_runtime.drel_dot(+1,1) 446s 446s elif c=='-': 446s sign = drel_runtime.drel_dot(-1,1) 446s 446s elif c=='x': 446s s[axis,0] = sign 446s 446s elif c=='y': 446s s[axis,1] = sign 446s 446s elif c=='z': 446s s[axis,2] = sign 446s 446s else: 446s if inum==0: 446s m = int( c) 446s 446s if inum==1 and c!='/': 446s print( 'illegal num in symmetry xyz') 446s 446s 446s if inum==2: 446s n = int( c) 446s if n==5: 446s print( 'illegal translation in symmetry xyz') 446s 446s 446s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 446s 446s sign = 1 446s 446s 446s 446s inum = drel_runtime.aug_add(inum,1) 446s 446s 446s 446s 446s 446s SeitzFromJones = s 446s 446s 446s return SeitzFromJones 446s 446s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 446s def Closest (v,w,ciffile): 446s d = numpy.subtract(v,w) 446s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 446s 446s Closest = list( [drel_runtime.drel_add(v,t),t]) 446s 446s 446s return Closest 446s 446s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 446s def Symop (n,t,ciffile): 446s d = drel_runtime.drel_add(t,5) 446s 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])) 446s 446s 446s return Symop 446s 446s Set sub_subject to space_group_symop 446s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 446s def SymEquiv (c,x,ciffile): 446s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 446s 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)) 446s 446s 446s return SymEquiv 446s 446s CIF_CORE3.0.06 is a DDLm dictionary 446s Import mode All applied to following frames 447s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 447s TEMPL_ATTR1.4.08 is a DDLm dictionary 447s Import mode All applied to following frames 447s [] 447s Loopable cats:[] 447s Expansion list:{} 447s Expansion cat/obj values: {} 447s Keys for categories{} 447s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 447s COM_VAL1.4.05 is a DDLm dictionary 447s Import mode All applied to following frames 447s [] 447s Loopable cats:[] 447s Expansion list:{} 447s Expansion cat/obj values: {} 447s Keys for categories{} 447s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 447s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 447s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 447s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 447s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 447s Doing full dictionary initialisation 447s Target id: _cell.convert_uij_to_betaij 447s Found explicit loop category alias: c for cell 447s Target id: _cell.vector_b 447s Target id: _cell.reciprocal_metric_tensor 447s Found explicit loop category alias: c for cell 447s Target id: _geom_bond.distance 447s Found explicit loop category alias: b for geom_bond 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _refln.intensity_calc 447s Target id: _space_group.crystal_system 447s Target id: _cell.reciprocal_vector_a 447s Found explicit loop category alias: c for cell 447s Target id: model_site 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_type 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_type 447s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 447s atomlist = list() 447s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_atom_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range1 = range(len(ciffile[__pycitems[0]])) 447s for __pi1 in __loop_range1: 447s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 447s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 447s 447s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 447s 447s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 447s 447s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 447s 447s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 447s 447s 447s molelist = list() 447s dmin = ciffile['_geom.bond_distance_min'] 447s m = 0 447s n = 0 447s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 447s if m1!=0: 447s continue 447s 447s m = drel_runtime.aug_add(m,1) 447s 447s n = drel_runtime.aug_add(n,1) 447s 447s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 447s 447s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 447s 447s while True: 447s connect = "no" 447s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 447s if m2!=m: 447s continue 447s 447s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 447s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 447s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_space_group_symop.id'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range2 = range(len(ciffile[__pycitems[0]])) 447s for ns in __loop_range2: 447s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 447s bxyz,tran = Closest( axyz,a2,ciffile) 447s 447s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 447s 447s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 447s 447s if d>dmin and d %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_atom_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range1 = range(len(ciffile[__pycitems[0]])) 447s for __pi1 in __loop_range1: 447s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 447s if type not in typelist: 447s typelist = drel_runtime.aug_append(typelist,type) 447s 447s 447s 447s for type in copy(typelist): 447s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 447s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 447s 447s 447s 447s Target id: _refln.a_meas 447s Target id: _refine_ls.f_calc_precision 447s Target id: _atom_site.site_symmetry_multiplicity 447s Found explicit loop category alias: a for atom_site 447s Target id: _cell.metric_tensor 447s Found explicit loop category alias: c for cell 447s Target id: _atom_type_scat.dispersion_imag 447s Found explicit loop category alias: q for atom_type_scat 447s Target id: _diffrn_reflns_transf_matrix.tij 447s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 447s Target id: _diffrn_orient_refln.hkl 447s Found explicit loop category alias: a for diffrn_orient_refln 447s Target id: geom_contact 447s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range1 = range(len(ciffile[__pycitems[0]])) 447s for __pi1 in __loop_range1: 447s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 447s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 447s 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range2 = range(len(ciffile[__pycitems[0]])) 447s for __pi2 in __loop_range2: 447s if ciffile["_model_site.symop"][__pi2]!='1_555': 447s continue 447s 447s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 447s 447s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 447s 447s label = ciffile["_model_site.label"][__pi2] 447s 447s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_space_group_symop.id'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range3 = range(len(ciffile[__pycitems[0]])) 447s for ns in __loop_range3: 447s 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]) 447s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 447s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 447s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 447s tran = list( StarList([i,j,k])) 447s bxyz = drel_runtime.drel_add(axyz,tran) 447s 447s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 447s 447s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 447s 447s if dradc: 447s continue 447s 447s 447s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 447s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 447s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 447s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 447s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 447s 447s 447s 447s 447s 447s 447s 447s 447s 447s 447s 447s 447s Target id: _diffrn_standard_refln.hkl 447s Found explicit loop category alias: d for diffrn_standard_refln 447s Target id: _cell.vector_a 447s Target id: _refln.f_meas_su 447s Target id: _atom_sites_cartn_transform.mat_11 447s Target id: _refln.phase_calc 447s Target id: _refln.b_meas 447s Target id: geom_bond 447s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 447s dmin = ciffile['_geom.bond_distance_min'] 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range1 = range(len(ciffile[__pycitems[0]])) 447s for i in __loop_range1: 447s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range2 = range(len(ciffile[__pycitems[0]])) 447s for j in __loop_range2: 447s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 447s continue 447s 447s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 447s 447s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 447s continue 447s 447s 447s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 447s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 447s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 447s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 447s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 447s 447s 447s 447s 447s 447s 447s Target id: _model_site.cartn_xyz 447s Found explicit loop category alias: m for model_site 447s Target id: _diffrn_reflns.limit_max 447s Found explicit loop category alias: t for diffrn_reflns 447s Target id: _cell.reciprocal_angle_gamma 447s Found explicit loop category alias: c for cell 447s Target id: _model_site.radius_contact 447s Found explicit loop category alias: m for model_site 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_type 447s Target id: _cell.reciprocal_vector_c 447s Found explicit loop category alias: c for cell 447s Target id: _cell.volume 447s Found explicit loop category alias: c for cell 447s Target id: _atom_type.number_in_cell 447s Found explicit loop category alias: t for atom_type 447s Target id: _reflns.limit_min 447s Found explicit loop category alias: t for reflns 447s Target id: _refln.sin_theta_over_lambda 447s Found explicit loop category alias: r for refln 447s Target id: _cell.reciprocal_length_b 447s Target id: _exptl_crystal.f_000 447s Target id: _geom_angle.value 447s Found explicit loop category alias: a for geom_angle 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _space_group.multiplicity 447s Target id: _refln.f_calc 447s Target id: _diffrn_orient_matrix.ubij 447s Found explicit loop category alias: o for diffrn_orient_matrix 447s Target id: _space_group_symop.t 447s Target id: _space_group_symop.id 447s Target id: _geom_hbond.distance_dh 447s Found explicit loop category alias: g for geom_hbond 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _cell.convert_uiso_to_uij 447s Found explicit loop category alias: c for cell 447s Target id: _diffrn_reflns.limit_min 447s Found explicit loop category alias: t for diffrn_reflns 447s Target id: _refine_diff.density_rms 447s Target id: _refine_ls.r_factor_all 447s Target id: geom_angle 447s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 447s dmin = ciffile['_geom.bond_distance_min'] 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range1 = range(len(ciffile[__pycitems[0]])) 447s for i in __loop_range1: 447s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range2 = range(len(ciffile[__pycitems[0]])) 447s for j in __loop_range2: 447s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 447s continue 447s 447s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 447s 447s d1 = numpy.linalg.norm( v1) 447s 447s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 447s continue 447s 447s 447s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 447s 447s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 447s print('names in cat = %s' % repr(__pyallitems)) 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('names in cat -> %s' % repr(__pycitems)) 447s if len(__pycitems)==0: 447s __pydummy = ciffile['_model_site.label'] 447s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 447s print('After category creation, names in cat ->' + repr(__pycitems)) 447s 447s __loop_range3 = range(len(ciffile[__pycitems[0]])) 447s __loop_range3 = [a for a in __loop_range3 if a > j] 447s for k in __loop_range3: 447s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 447s continue 447s 447s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 447s 447s d2 = numpy.linalg.norm( v2) 447s 447s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 447s continue 447s 447s 447s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 447s 447s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 447s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 447s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 447s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 447s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 447s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 447s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 447s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 447s 447s 447s 447s 447s 447s 447s 447s 447s Target id: geom_torsion 447s Syntax error at position 1410, line 120201 token =, value = 447s Surrounding text: .atom_site_label_1 = m1.label 447s .atom_site_label_2 *= m2.label 447s .atom_site_label_3 = m3.label 447s 447s Syntax error in method for geom_torsion; leaving as is 447s ("", 'SyntaxError()') 447s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 447s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 447s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 447s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 447s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 447s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 447s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 447s tok = call_errorfunc(self.errorfunc, errtoken, self) 447s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 447s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 447s r = errorfunc(token) 447s ^^^^^^^^^^^^^^^^ 447s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 447s raise SyntaxError 447s None 447s Target id: _geom_contact.distance 447s Found explicit loop category alias: c for geom_contact 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _atom_site.tensor_beta 447s Found explicit loop category alias: a for atom_site 447s Target id: _atom_site_aniso.type_symbol 447s Target id: _refln.f_squared_meas 447s Target id: _reflns.limit_max 447s Found explicit loop category alias: t for reflns 447s Target id: _atom_site.fract_xyz 447s Found explicit loop category alias: a for atom_site 447s Target id: _atom_sites_cartn_transform.mat_21 447s Target id: _cell.atomic_mass 447s Target id: _cell.reciprocal_angle_alpha 447s Found explicit loop category alias: c for cell 447s Target id: _exptl_crystal.density_diffrn 447s Target id: _model_site.type_symbol 447s Target id: _exptl_crystal_face.hkl 447s Found explicit loop category alias: f for exptl_crystal_face 447s Target id: _cell.reciprocal_vector_b 447s Found explicit loop category alias: c for cell 447s Target id: _refln.d_spacing 447s Target id: _atom_site.type_symbol 447s Target id: _atom_sites_cartn_transform.mat_23 447s Target id: _model_site.fract_xyz 447s Found explicit loop category alias: m for model_site 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _cell.vector_c 447s Target id: _refln.f_complex 447s Found explicit loop category alias: r for refln 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_type_scat 447s Target id: _atom_site_aniso.matrix_u 447s Found explicit loop category alias: a for atom_site_aniso 447s Target id: _cell.reciprocal_length_a 447s Target id: _geom_hbond.angle_dha 447s Found explicit loop category alias: a for geom_hbond 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _atom_type_scat.dispersion 447s Found explicit loop category alias: s for atom_type_scat 447s Target id: _model_site.adp_eigen_system 447s Target id: _display_colour.rgb 447s Found explicit loop category alias: c for display_colour 447s Target id: _geom_hbond.distance_ha 447s Found explicit loop category alias: g for geom_hbond 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_site 447s Target id: _refine_diff.density_max 447s Target id: _atom_sites_cartn_transform.mat_12 447s Target id: _model_site.radius_bond 447s Found explicit loop category alias: m for model_site 447s Found category used as item tag: subscribing 447s Set sub_subject to atom_type 447s Target id: _refln.f_squared_calc 447s Target id: _cell.orthogonal_matrix 447s Found explicit loop category alias: c for cell 447s Target id: _space_group_symop.seitz_matrix 447s Target id: _atom_sites_cartn_transform.mat_13 447s Target id: _atom_sites_cartn_transform.mat_33 447s Target id: _atom_sites_fract_transform.matrix 447s Found explicit loop category alias: a for atom_sites_fract_transform 447s Target id: _atom_site_aniso.matrix_b 447s Found explicit loop category alias: a for atom_site_aniso 447s Target id: _cell.reciprocal_orthogonal_matrix 447s Target id: _space_group_symop.rt 447s Target id: _refln.form_factor_table 447s Found explicit loop category alias: r for refln 447s Target id: _cell.reciprocal_angle_beta 447s Found explicit loop category alias: c for cell 447s Target id: _refln.a_calc 447s Target id: _atom_type_scat.hi_ang_fox_coeffs 447s Found explicit loop category alias: t for atom_type_scat 447s Target id: _space_group_symop.r 447s Target id: _refln.b_calc 447s Target id: _atom_type_scat.dispersion_real 447s Found explicit loop category alias: q for atom_type_scat 447s 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 }"] 447s 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 }"] 447s 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 }"] 447s 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 }'] 447s 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 }'] 447s 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 }"] 447s 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 }'] 447s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 447s def AtomType (s,ciffile): 447s m = len( s) 447s n = 1 447s 447s if m>1 and s[1] not in '0123456789': 447s n = 2 447s 447s 447s if m>2 and s[2] in '+-': 447s n = 3 447s 447s 447s if m>3 and s[3] in '+-': 447s n = 4 447s 447s 447s AtomType = s[0:n] 447s 447s 447s return AtomType 447s 449s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods).. 449s def SymKey (s,ciffile): 449s if s=='.': 449s n = 1 449s 449s else: 449s n = int( s[0]) 449s 449s SymKey = n 449s 449s 449s return SymKey 449s 449s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 449s def SymLat (s,ciffile): 449s if s[0]==' ': 449s v = StarList([5,5,5]) 449s 449s else: 449s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 449s 449s SymLat = numpy.subtract(v,5) 449s 449s 449s return SymLat 449s 449s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 449s def SeitzFromJones (j,ciffile): 449s joneschrs = "123456xyz/,+- " 449s 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') 449s 449s axis = 0 449s 449s sign = 1 449s 449s inum = 0 449s 449s for i in range(0,numpy.subtract(len( j),1)+1,1): 449s c = j[i] 449s if c not in joneschrs: 449s print( 'illegal char in symmetry xyz') 449s 449s 449s if c==' ': 449s continue 449s 449s 449s if c==',': 449s axis = drel_runtime.aug_add(axis,1) 449s inum = 0 449s 449s sign = 1 449s 449s 449s elif c=='+': 449s sign = drel_runtime.drel_dot(+1,1) 449s 449s elif c=='-': 449s sign = drel_runtime.drel_dot(-1,1) 449s 449s elif c=='x': 449s s[axis,0] = sign 449s 449s elif c=='y': 449s s[axis,1] = sign 449s 449s elif c=='z': 449s s[axis,2] = sign 449s 449s else: 449s if inum==0: 449s m = int( c) 449s 449s if inum==1 and c!='/': 449s print( 'illegal num in symmetry xyz') 449s 449s 449s if inum==2: 449s n = int( c) 449s if n==5: 449s print( 'illegal translation in symmetry xyz') 449s 449s 449s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 449s 449s sign = 1 449s 449s 449s 449s inum = drel_runtime.aug_add(inum,1) 449s 449s 449s 449s 449s 449s SeitzFromJones = s 449s 449s 449s return SeitzFromJones 449s 449s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 449s def Closest (v,w,ciffile): 449s d = numpy.subtract(v,w) 449s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 449s 449s Closest = list( [drel_runtime.drel_add(v,t),t]) 449s 449s 449s return Closest 449s 449s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 449s def Symop (n,t,ciffile): 449s d = drel_runtime.drel_add(t,5) 449s 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])) 449s 449s 449s return Symop 449s 449s Set sub_subject to space_group_symop 449s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 449s def SymEquiv (c,x,ciffile): 449s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 449s 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)) 449s 449s 449s return SymEquiv 449s 449s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 449s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 449s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 449s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 449s Keyed packet: ['O', '0', '15.999', '12'] 449s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 449s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 449s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 449s _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'] 449s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 449s All recursive calls will set allow_defaults to False 449s Recursion watch: call stack: ['_atom_type.radius_bond'] 449s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 449s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 449s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 449s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 449s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 449s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 449s Turning [0.74, 0.77, 0.37] into string 449s 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']} 449s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 449s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 449s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 449s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 449s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 449s Turning [0.74, 0.77, 0.37] into string 449s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 449s CIF_CORE3.0.06 is a DDLm dictionary 449s Import mode All applied to following frames 449s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 449s TEMPL_ATTR1.4.08 is a DDLm dictionary 449s Import mode All applied to following frames 449s [] 449s Loopable cats:[] 449s Expansion list:{} 449s Expansion cat/obj values: {} 449s Keys for categories{} 449s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 449s COM_VAL1.4.05 is a DDLm dictionary 449s Import mode All applied to following frames 449s [] 449s Loopable cats:[] 449s Expansion list:{} 449s Expansion cat/obj values: {} 449s Keys for categories{} 449s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 449s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 449s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 449s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 449s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 449s Doing full dictionary initialisation 449s Target id: _cell.convert_uij_to_betaij 449s Found explicit loop category alias: c for cell 449s Target id: _cell.vector_b 449s Target id: _cell.reciprocal_metric_tensor 449s Found explicit loop category alias: c for cell 449s Target id: _geom_bond.distance 449s Found explicit loop category alias: b for geom_bond 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _refln.intensity_calc 449s Target id: _space_group.crystal_system 449s Target id: _cell.reciprocal_vector_a 449s Found explicit loop category alias: c for cell 449s Target id: model_site 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_type 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_type 449s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 449s atomlist = list() 449s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_atom_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 449s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 449s 449s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 449s 449s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 449s 449s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 449s 449s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 449s 449s 449s molelist = list() 449s dmin = ciffile['_geom.bond_distance_min'] 449s m = 0 449s n = 0 449s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 449s if m1!=0: 449s continue 449s 449s m = drel_runtime.aug_add(m,1) 449s 449s n = drel_runtime.aug_add(n,1) 449s 449s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 449s 449s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 449s 449s while True: 449s connect = "no" 449s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 449s if m2!=m: 449s continue 449s 449s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 449s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 449s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_space_group_symop.id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for ns in __loop_range2: 449s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 449s bxyz,tran = Closest( axyz,a2,ciffile) 449s 449s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 449s 449s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 449s 449s if d>dmin and d %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_atom_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 449s if type not in typelist: 449s typelist = drel_runtime.aug_append(typelist,type) 449s 449s 449s 449s for type in copy(typelist): 449s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 449s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 449s 449s 449s 449s Target id: _refln.a_meas 449s Target id: _refine_ls.f_calc_precision 449s Target id: _atom_site.site_symmetry_multiplicity 449s Found explicit loop category alias: a for atom_site 449s Target id: _cell.metric_tensor 449s Found explicit loop category alias: c for cell 449s Target id: _atom_type_scat.dispersion_imag 449s Found explicit loop category alias: q for atom_type_scat 449s Target id: _diffrn_reflns_transf_matrix.tij 449s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 449s Target id: _diffrn_orient_refln.hkl 449s Found explicit loop category alias: a for diffrn_orient_refln 449s Target id: geom_contact 449s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 449s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 449s 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for __pi2 in __loop_range2: 449s if ciffile["_model_site.symop"][__pi2]!='1_555': 449s continue 449s 449s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 449s 449s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 449s 449s label = ciffile["_model_site.label"][__pi2] 449s 449s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_space_group_symop.id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range3 = range(len(ciffile[__pycitems[0]])) 449s for ns in __loop_range3: 449s 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]) 449s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 449s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 449s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 449s tran = list( StarList([i,j,k])) 449s bxyz = drel_runtime.drel_add(axyz,tran) 449s 449s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 449s 449s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 449s 449s if dradc: 449s continue 449s 449s 449s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 449s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 449s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 449s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 449s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 449s 449s 449s 449s 449s 449s 449s 449s 449s 449s 449s 449s 449s Target id: _diffrn_standard_refln.hkl 449s Found explicit loop category alias: d for diffrn_standard_refln 449s Target id: _cell.vector_a 449s Target id: _refln.f_meas_su 449s Target id: _atom_sites_cartn_transform.mat_11 449s Target id: _refln.phase_calc 449s Target id: _refln.b_meas 449s Target id: geom_bond 449s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 449s dmin = ciffile['_geom.bond_distance_min'] 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for i in __loop_range1: 449s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for j in __loop_range2: 449s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 449s continue 449s 449s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 449s 449s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 449s continue 449s 449s 449s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 449s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 449s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 449s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 449s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 449s 449s 449s 449s 449s 449s 449s Target id: _model_site.cartn_xyz 449s Found explicit loop category alias: m for model_site 449s Target id: _diffrn_reflns.limit_max 449s Found explicit loop category alias: t for diffrn_reflns 449s Target id: _cell.reciprocal_angle_gamma 449s Found explicit loop category alias: c for cell 449s Target id: _model_site.radius_contact 449s Found explicit loop category alias: m for model_site 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_type 449s Target id: _cell.reciprocal_vector_c 449s Found explicit loop category alias: c for cell 449s Target id: _cell.volume 449s Found explicit loop category alias: c for cell 449s Target id: _atom_type.number_in_cell 449s Found explicit loop category alias: t for atom_type 449s Target id: _reflns.limit_min 449s Found explicit loop category alias: t for reflns 449s Target id: _refln.sin_theta_over_lambda 449s Found explicit loop category alias: r for refln 449s Target id: _cell.reciprocal_length_b 449s Target id: _exptl_crystal.f_000 449s Target id: _geom_angle.value 449s Found explicit loop category alias: a for geom_angle 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _space_group.multiplicity 449s Target id: _refln.f_calc 449s Target id: _diffrn_orient_matrix.ubij 449s Found explicit loop category alias: o for diffrn_orient_matrix 449s Target id: _space_group_symop.t 449s Target id: _space_group_symop.id 449s Target id: _geom_hbond.distance_dh 449s Found explicit loop category alias: g for geom_hbond 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _cell.convert_uiso_to_uij 449s Found explicit loop category alias: c for cell 449s Target id: _diffrn_reflns.limit_min 449s Found explicit loop category alias: t for diffrn_reflns 449s Target id: _refine_diff.density_rms 449s Target id: _refine_ls.r_factor_all 449s Target id: geom_angle 449s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 449s dmin = ciffile['_geom.bond_distance_min'] 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for i in __loop_range1: 449s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for j in __loop_range2: 449s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 449s continue 449s 449s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 449s 449s d1 = numpy.linalg.norm( v1) 449s 449s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 449s continue 449s 449s 449s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 449s 449s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_model_site.label'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range3 = range(len(ciffile[__pycitems[0]])) 449s __loop_range3 = [a for a in __loop_range3 if a > j] 449s for k in __loop_range3: 449s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 449s continue 449s 449s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 449s 449s d2 = numpy.linalg.norm( v2) 449s 449s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 449s continue 449s 449s 449s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 449s 449s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 449s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 449s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 449s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 449s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 449s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 449s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 449s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 449s 449s 449s 449s 449s 449s 449s 449s 449s Target id: geom_torsion 449s Syntax error at position 1410, line 126255 token =, value = 449s Surrounding text: .atom_site_label_1 = m1.label 449s .atom_site_label_2 *= m2.label 449s .atom_site_label_3 = m3.label 449s 449s Syntax error in method for geom_torsion; leaving as is 449s ("", 'SyntaxError()') 449s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 449s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 449s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 449s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 449s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 449s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 449s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 449s tok = call_errorfunc(self.errorfunc, errtoken, self) 449s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 449s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 449s r = errorfunc(token) 449s ^^^^^^^^^^^^^^^^ 449s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 449s raise SyntaxError 449s None 449s Target id: _geom_contact.distance 449s Found explicit loop category alias: c for geom_contact 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _atom_site.tensor_beta 449s Found explicit loop category alias: a for atom_site 449s Target id: _atom_site_aniso.type_symbol 449s Target id: _refln.f_squared_meas 449s Target id: _reflns.limit_max 449s Found explicit loop category alias: t for reflns 449s Target id: _atom_site.fract_xyz 449s Found explicit loop category alias: a for atom_site 449s Target id: _atom_sites_cartn_transform.mat_21 449s Target id: _cell.atomic_mass 449s Target id: _cell.reciprocal_angle_alpha 449s Found explicit loop category alias: c for cell 449s Target id: _exptl_crystal.density_diffrn 449s Target id: _model_site.type_symbol 449s Target id: _exptl_crystal_face.hkl 449s Found explicit loop category alias: f for exptl_crystal_face 449s Target id: _cell.reciprocal_vector_b 449s Found explicit loop category alias: c for cell 449s Target id: _refln.d_spacing 449s Target id: _atom_site.type_symbol 449s Target id: _atom_sites_cartn_transform.mat_23 449s Target id: _model_site.fract_xyz 449s Found explicit loop category alias: m for model_site 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _cell.vector_c 449s Target id: _refln.f_complex 449s Found explicit loop category alias: r for refln 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_type_scat 449s Target id: _atom_site_aniso.matrix_u 449s Found explicit loop category alias: a for atom_site_aniso 449s Target id: _cell.reciprocal_length_a 449s Target id: _geom_hbond.angle_dha 449s Found explicit loop category alias: a for geom_hbond 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _atom_type_scat.dispersion 449s Found explicit loop category alias: s for atom_type_scat 449s Target id: _model_site.adp_eigen_system 449s Target id: _display_colour.rgb 449s Found explicit loop category alias: c for display_colour 449s Target id: _geom_hbond.distance_ha 449s Found explicit loop category alias: g for geom_hbond 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_site 449s Target id: _refine_diff.density_max 449s Target id: _atom_sites_cartn_transform.mat_12 449s Target id: _model_site.radius_bond 449s Found explicit loop category alias: m for model_site 449s Found category used as item tag: subscribing 449s Set sub_subject to atom_type 449s Target id: _refln.f_squared_calc 449s Target id: _cell.orthogonal_matrix 449s Found explicit loop category alias: c for cell 449s Target id: _space_group_symop.seitz_matrix 449s Target id: _atom_sites_cartn_transform.mat_13 449s Target id: _atom_sites_cartn_transform.mat_33 449s Target id: _atom_sites_fract_transform.matrix 449s Found explicit loop category alias: a for atom_sites_fract_transform 449s Target id: _atom_site_aniso.matrix_b 449s Found explicit loop category alias: a for atom_site_aniso 449s Target id: _cell.reciprocal_orthogonal_matrix 449s Target id: _space_group_symop.rt 449s Target id: _refln.form_factor_table 449s Found explicit loop category alias: r for refln 449s Target id: _cell.reciprocal_angle_beta 449s Found explicit loop category alias: c for cell 449s Target id: _refln.a_calc 449s Target id: _atom_type_scat.hi_ang_fox_coeffs 449s Found explicit loop category alias: t for atom_type_scat 449s Target id: _space_group_symop.r 449s Target id: _refln.b_calc 449s Target id: _atom_type_scat.dispersion_real 449s Found explicit loop category alias: q for atom_type_scat 449s 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 }"] 449s 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 }"] 449s 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 }"] 449s 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 }'] 449s 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 }'] 449s 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 }"] 449s 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 }'] 449s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 449s def AtomType (s,ciffile): 449s m = len( s) 449s n = 1 449s 449s if m>1 and s[1] not in '0123456789': 449s n = 2 449s 449s 449s if m>2 and s[2] in '+-': 449s n = 3 449s 449s 449s if m>3 and s[3] in '+-': 449s n = 4 449s 449s 449s AtomType = s[0:n] 449s 449s 449s return AtomType 449s 449s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 449s def SymKey (s,ciffile): 449s if s=='.': 449s n = 1 449s 449s else: 449s n = int( s[0]) 449s 449s SymKey = n 449s 449s 449s return SymKey 449s 449s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 449s def SymLat (s,ciffile): 449s if s[0]==' ': 449s v = StarList([5,5,5]) 449s 449s else: 449s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 449s 449s SymLat = numpy.subtract(v,5) 449s 449s 449s return SymLat 449s 449s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 449s def SeitzFromJones (j,ciffile): 449s joneschrs = "123456xyz/,+- " 449s 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') 449s 449s axis = 0 449s 449s sign = 1 449s 449s inum = 0 449s 449s for i in range(0,numpy.subtract(len( j),1)+1,1): 449s c = j[i] 449s if c not in joneschrs: 449s print( 'illegal char in symmetry xyz') 449s 449s 449s if c==' ': 449s continue 449s 449s 449s if c==',': 449s axis = drel_runtime.aug_add(axis,1) 449s inum = 0 449s 449s sign = 1 449s 449s 449s elif c=='+': 449s sign = drel_runtime.drel_dot(+1,1) 449s 449s elif c=='-': 449s sign = drel_runtime.drel_dot(-1,1) 449s 449s elif c=='x': 449s s[axis,0] = sign 449s 449s elif c=='y': 449s s[axis,1] = sign 449s 449s elif c=='z': 449s s[axis,2] = sign 449s 449s else: 449s if inum==0: 449s m = int( c) 449s 449s if inum==1 and c!='/': 449s print( 'illegal num in symmetry xyz') 449s 449s 449s if inum==2: 449s n = int( c) 449s if n==5: 449s print( 'illegal translation in symmetry xyz') 449s 449s 449s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 449s 449s sign = 1 449s 449s 449s 449s inum = drel_runtime.aug_add(inum,1) 449s 449s 449s 449s 449s 449s SeitzFromJones = s 449s 449s 449s return SeitzFromJones 449s 449s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 449s def Closest (v,w,ciffile): 449s d = numpy.subtract(v,w) 449s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 449s 449s Closest = list( [drel_runtime.drel_add(v,t),t]) 449s 449s 449s return Closest 449s 449s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 449s def Symop (n,t,ciffile): 449s d = drel_runtime.drel_add(t,5) 449s 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])) 449s 449s 449s return Symop 449s 449s Set sub_subject to space_group_symop 449s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 449s def SymEquiv (c,x,ciffile): 449s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 449s 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)) 449s 449s 449s return SymEquiv 449s 449s demo_dic0.1.1 is a DDLm dictionary 449s Import mode All applied to following frames 449s [] 449s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 449s Expansion list:{} 449s Expansion cat/obj values: {} 449s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 449s Doing full dictionary initialisation 449s Target id: simple_array_axis 449s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 449s seen_sets = list() 449s seen_axes = list() 449s coupled_sets = list() 449s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 449s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 449s 449s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 449s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 449s 449s else: 449s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 449s 449s 449s 449s coupled_axes = list() 449s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for __pi2 in __loop_range2: 449s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 449s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 449s 449s 449s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_axis.id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for __pi2 in __loop_range2: 449s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 449s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 449s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 449s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 449s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 449s 449s 449s 449s 449s Target id: _axis.vector[2] 449s Target id: diffrn_scan_simple_frames 449s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 449s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_scan_array_data.scan_id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 449s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 449s __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)]]}) 449s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 449s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 449s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 449s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 449s __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))])]}) 449s 449s 449s 449s 449s Target id: _diffrn_data_frame.key 449s Found explicit loop category alias: ddf for diffrn_data_frame 449s Target id: _axis.offset 449s Target id: _full_frame.scan_id 449s Target id: diffrn_scan_frame 449s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 449s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 449s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 449s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 449s 449s 449s 449s Target id: _diffrn_scan_frame.key 449s Target id: _full_frame.id 449s Target id: _diffrn_detector_element.key 449s Target id: _full_frame.frame_id 449s Target id: _diffrn_scan.number_of_scanned_axes 449s Found explicit loop category alias: ds for diffrn_scan 449s Target id: _scan_array_data.array_data 449s Found explicit loop category alias: sad for scan_array_data 449s Set sub_subject to diffrn_scan 449s Set sub_subject to diffrn_scan_frame 449s Set sub_subject to full_frame 449s Set sub_subject to array_data 449s Target id: _diffrn_data_frame.detector_element_key 449s Target id: _axis.vector[3] 449s Target id: array_data 449s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 449s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for __pi2 in __loop_range2: 449s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 449s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 449s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 449s 449s 449s 449s 449s Target id: _simple_array_axis.offset_convention2 449s Found explicit loop category alias: saa for simple_array_axis 449s Target id: _array_structure_list_axis.id 449s Target id: _array_structure_list.id 449s Target id: _axis.vector_convention2 449s Target id: _axis.vector 449s Target id: _axis.offset_convention2 449s Target id: _diffrn_scan_simple.axis_id 449s Found explicit loop category alias: dss for diffrn_scan_simple 449s Target id: simple_data_axis 449s Set sub_subject to diffrn_scan 449s Set sub_subject to full_frame 449s Set sub_subject to diffrn_scan_simple 449s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 449s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_scan_array_data.scan_id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 449s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 449s 449s frame_key = StarList([scan_id,one_frame_id]) 449s 449s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 449s 449s maxprec = 0 449s 449s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_array_structure_list.array_id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range2 = range(len(ciffile[__pycitems[0]])) 449s for __pi2 in __loop_range2: 449s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 449s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 449s precedence = ciffile["_array_structure_list.precedence"][__pi2] 449s 449s maxprec = max( StarList([maxprec,precedence])) 449s 449s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range3 = range(len(ciffile[__pycitems[0]])) 449s for __pi3 in __loop_range3: 449s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 449s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 449s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 449s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 449s 449s 449s 449s 449s 449s 449s 449s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 449s __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')]}) 449s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 449s 449s 449s 449s 449s Target id: _diffrn_scan_axis.key 449s Target id: scan_array_data 449s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 449s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 449s print('names in cat = %s' % repr(__pyallitems)) 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('names in cat -> %s' % repr(__pycitems)) 449s if len(__pycitems)==0: 449s __pydummy = ciffile['_'] 449s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 449s print('After category creation, names in cat ->' + repr(__pycitems)) 449s 449s __loop_range1 = range(len(ciffile[__pycitems[0]])) 449s for __pi1 in __loop_range1: 449s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 449s 449s 449s 449s Target id: _simple_array_axis.vector_convention2 449s Found explicit loop category alias: saa for simple_array_axis 449s Target id: _axis.key 449s Target id: _axis.vector[1] 449s Target id: _diffrn_scan.number_of_detectors 449s Target id: _diffrn_scan.frame_id_start 449s Found explicit loop category alias: ds for diffrn_scan 449s Target id: _diffrn_scan_simple_frames.id 449s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 449s Target id: _diffrn_detector_monolithic_element.key 449s Target id: _diffrn_detector.number_of_elements 449s Found explicit loop category alias: dd for diffrn_detector 449s All recursive calls will set allow_defaults to False 449s Recursion watch: call stack: ['_diffrn_detector.id'] 449s Aliases for _diffrn_detector.id: [] 449s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 449s Source dataname set: {'id'} 449s Target dataname set: {'diffrn_id', 'number_of_elements', 'gain_setting', 'description', 'make', 'layer_thickness', 'id', 'number_of_axes'} 449s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 449s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 449s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 449s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 449s Adding _diffrn_detector.id, found pre-existing names: [] 449s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 449s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 449s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 449s 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']} 449s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 449s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 449s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 449s Turning [1] into string 454s 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']} 454s Fixing item order for [] 454s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 454s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 454s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 454s Turning [1] into string 454s q,r = ['ADSCQ210-SN457'] , [1] 454s CIF_CORE3.0.06 is a DDLm dictionary 454s Import mode All applied to following frames 454s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 454s TEMPL_ATTR1.4.08 is a DDLm dictionary 454s Import mode All applied to following frames 454s [] 454s Loopable cats:[] 454s Expansion list:{} 454s Expansion cat/obj values: {} 454s Keys for categories{} 454s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 454s COM_VAL1.4.05 is a DDLm dictionary 454s Import mode All applied to following frames 454s [] 454s Loopable cats:[] 454s Expansion list:{} 454s Expansion cat/obj values: {} 454s Keys for categories{} 454s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 454s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 454s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 454s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 454s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 454s Doing full dictionary initialisation 454s Target id: _cell.convert_uij_to_betaij 454s Found explicit loop category alias: c for cell 454s Target id: _cell.vector_b 454s Target id: _cell.reciprocal_metric_tensor 454s Found explicit loop category alias: c for cell 454s Target id: _geom_bond.distance 454s Found explicit loop category alias: b for geom_bond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _refln.intensity_calc 454s Target id: _space_group.crystal_system 454s Target id: _cell.reciprocal_vector_a 454s Found explicit loop category alias: c for cell 454s Target id: model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 454s atomlist = list() 454s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_atom_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 454s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 454s 454s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 454s 454s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 454s 454s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 454s 454s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 454s 454s 454s molelist = list() 454s dmin = ciffile['_geom.bond_distance_min'] 454s m = 0 454s n = 0 454s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 454s if m1!=0: 454s continue 454s 454s m = drel_runtime.aug_add(m,1) 454s 454s n = drel_runtime.aug_add(n,1) 454s 454s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 454s 454s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 454s 454s while True: 454s connect = "no" 454s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 454s if m2!=m: 454s continue 454s 454s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 454s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 454s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_space_group_symop.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for ns in __loop_range2: 454s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 454s bxyz,tran = Closest( axyz,a2,ciffile) 454s 454s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 454s 454s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 454s 454s if d>dmin and d %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_atom_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 454s if type not in typelist: 454s typelist = drel_runtime.aug_append(typelist,type) 454s 454s 454s 454s for type in copy(typelist): 454s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 454s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 454s 454s 454s 454s Target id: _refln.a_meas 454s Target id: _refine_ls.f_calc_precision 454s Target id: _atom_site.site_symmetry_multiplicity 454s Found explicit loop category alias: a for atom_site 454s Target id: _cell.metric_tensor 454s Found explicit loop category alias: c for cell 454s Target id: _atom_type_scat.dispersion_imag 454s Found explicit loop category alias: q for atom_type_scat 454s Target id: _diffrn_reflns_transf_matrix.tij 454s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 454s Target id: _diffrn_orient_refln.hkl 454s Found explicit loop category alias: a for diffrn_orient_refln 454s Target id: geom_contact 454s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 454s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 454s 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_model_site.symop"][__pi2]!='1_555': 454s continue 454s 454s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 454s 454s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 454s 454s label = ciffile["_model_site.label"][__pi2] 454s 454s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_space_group_symop.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range3 = range(len(ciffile[__pycitems[0]])) 454s for ns in __loop_range3: 454s 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]) 454s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 454s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 454s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 454s tran = list( StarList([i,j,k])) 454s bxyz = drel_runtime.drel_add(axyz,tran) 454s 454s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 454s 454s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 454s 454s if dradc: 454s continue 454s 454s 454s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 454s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 454s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 454s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 454s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s Target id: _diffrn_standard_refln.hkl 454s Found explicit loop category alias: d for diffrn_standard_refln 454s Target id: _cell.vector_a 454s Target id: _refln.f_meas_su 454s Target id: _atom_sites_cartn_transform.mat_11 454s Target id: _refln.phase_calc 454s Target id: _refln.b_meas 454s Target id: geom_bond 454s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 454s dmin = ciffile['_geom.bond_distance_min'] 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for i in __loop_range1: 454s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for j in __loop_range2: 454s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 454s continue 454s 454s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 454s 454s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 454s continue 454s 454s 454s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 454s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 454s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 454s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 454s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 454s 454s 454s 454s 454s 454s 454s Target id: _model_site.cartn_xyz 454s Found explicit loop category alias: m for model_site 454s Target id: _diffrn_reflns.limit_max 454s Found explicit loop category alias: t for diffrn_reflns 454s Target id: _cell.reciprocal_angle_gamma 454s Found explicit loop category alias: c for cell 454s Target id: _model_site.radius_contact 454s Found explicit loop category alias: m for model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s Target id: _cell.reciprocal_vector_c 454s Found explicit loop category alias: c for cell 454s Target id: _cell.volume 454s Found explicit loop category alias: c for cell 454s Target id: _atom_type.number_in_cell 454s Found explicit loop category alias: t for atom_type 454s Target id: _reflns.limit_min 454s Found explicit loop category alias: t for reflns 454s Target id: _refln.sin_theta_over_lambda 454s Found explicit loop category alias: r for refln 454s Target id: _cell.reciprocal_length_b 454s Target id: _exptl_crystal.f_000 454s Target id: _geom_angle.value 454s Found explicit loop category alias: a for geom_angle 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _space_group.multiplicity 454s Target id: _refln.f_calc 454s Target id: _diffrn_orient_matrix.ubij 454s Found explicit loop category alias: o for diffrn_orient_matrix 454s Target id: _space_group_symop.t 454s Target id: _space_group_symop.id 454s Target id: _geom_hbond.distance_dh 454s Found explicit loop category alias: g for geom_hbond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _cell.convert_uiso_to_uij 454s Found explicit loop category alias: c for cell 454s Target id: _diffrn_reflns.limit_min 454s Found explicit loop category alias: t for diffrn_reflns 454s Target id: _refine_diff.density_rms 454s Target id: _refine_ls.r_factor_all 454s Target id: geom_angle 454s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 454s dmin = ciffile['_geom.bond_distance_min'] 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for i in __loop_range1: 454s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for j in __loop_range2: 454s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 454s continue 454s 454s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 454s 454s d1 = numpy.linalg.norm( v1) 454s 454s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 454s continue 454s 454s 454s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 454s 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range3 = range(len(ciffile[__pycitems[0]])) 454s __loop_range3 = [a for a in __loop_range3 if a > j] 454s for k in __loop_range3: 454s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 454s continue 454s 454s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 454s 454s d2 = numpy.linalg.norm( v2) 454s 454s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 454s continue 454s 454s 454s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 454s 454s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 454s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 454s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 454s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 454s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 454s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 454s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 454s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 454s 454s 454s 454s 454s 454s 454s 454s 454s Target id: geom_torsion 454s Syntax error at position 1410, line 132976 token =, value = 454s Surrounding text: .atom_site_label_1 = m1.label 454s .atom_site_label_2 *= m2.label 454s .atom_site_label_3 = m3.label 454s 454s Syntax error in method for geom_torsion; leaving as is 454s ("", 'SyntaxError()') 454s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 454s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 454s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 454s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 454s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 454s tok = call_errorfunc(self.errorfunc, errtoken, self) 454s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 454s r = errorfunc(token) 454s ^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 454s raise SyntaxError 454s None 454s Target id: _geom_contact.distance 454s Found explicit loop category alias: c for geom_contact 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _atom_site.tensor_beta 454s Found explicit loop category alias: a for atom_site 454s Target id: _atom_site_aniso.type_symbol 454s Target id: _refln.f_squared_meas 454s Target id: _reflns.limit_max 454s Found explicit loop category alias: t for reflns 454s Target id: _atom_site.fract_xyz 454s Found explicit loop category alias: a for atom_site 454s Target id: _atom_sites_cartn_transform.mat_21 454s Target id: _cell.atomic_mass 454s Target id: _cell.reciprocal_angle_alpha 454s Found explicit loop category alias: c for cell 454s Target id: _exptl_crystal.density_diffrn 454s Target id: _model_site.type_symbol 454s Target id: _exptl_crystal_face.hkl 454s Found explicit loop category alias: f for exptl_crystal_face 454s Target id: _cell.reciprocal_vector_b 454s Found explicit loop category alias: c for cell 454s Target id: _refln.d_spacing 454s Target id: _atom_site.type_symbol 454s Target id: _atom_sites_cartn_transform.mat_23 454s Target id: _model_site.fract_xyz 454s Found explicit loop category alias: m for model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _cell.vector_c 454s Target id: _refln.f_complex 454s Found explicit loop category alias: r for refln 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type_scat 454s Target id: _atom_site_aniso.matrix_u 454s Found explicit loop category alias: a for atom_site_aniso 454s Target id: _cell.reciprocal_length_a 454s Target id: _geom_hbond.angle_dha 454s Found explicit loop category alias: a for geom_hbond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _atom_type_scat.dispersion 454s Found explicit loop category alias: s for atom_type_scat 454s Target id: _model_site.adp_eigen_system 454s Target id: _display_colour.rgb 454s Found explicit loop category alias: c for display_colour 454s Target id: _geom_hbond.distance_ha 454s Found explicit loop category alias: g for geom_hbond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _refine_diff.density_max 454s Target id: _atom_sites_cartn_transform.mat_12 454s Target id: _model_site.radius_bond 454s Found explicit loop category alias: m for model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s Target id: _refln.f_squared_calc 454s Target id: _cell.orthogonal_matrix 454s Found explicit loop category alias: c for cell 454s Target id: _space_group_symop.seitz_matrix 454s Target id: _atom_sites_cartn_transform.mat_13 454s Target id: _atom_sites_cartn_transform.mat_33 454s Target id: _atom_sites_fract_transform.matrix 454s Found explicit loop category alias: a for atom_sites_fract_transform 454s Target id: _atom_site_aniso.matrix_b 454s Found explicit loop category alias: a for atom_site_aniso 454s Target id: _cell.reciprocal_orthogonal_matrix 454s Target id: _space_group_symop.rt 454s Target id: _refln.form_factor_table 454s Found explicit loop category alias: r for refln 454s Target id: _cell.reciprocal_angle_beta 454s Found explicit loop category alias: c for cell 454s Target id: _refln.a_calc 454s Target id: _atom_type_scat.hi_ang_fox_coeffs 454s Found explicit loop category alias: t for atom_type_scat 454s Target id: _space_group_symop.r 454s Target id: _refln.b_calc 454s Target id: _atom_type_scat.dispersion_real 454s Found explicit loop category alias: q for atom_type_scat 454s 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 }"] 454s 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 }"] 454s 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 }"] 454s 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 }'] 454s 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 }'] 454s 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 }"] 454s 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 }'] 454s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 454s def AtomType (s,ciffile): 454s m = len( s) 454s n = 1 454s 454s if m>1 and s[1] not in '0123456789': 454s n = 2 454s 454s 454s if m>2 and s[2] in '+-': 454s n = 3 454s 454s 454s if m>3 and s[3] in '+-': 454s n = 4 454s 454s 454s AtomType = s[0:n] 454s 454s 454s return AtomType 454s 454s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods).. 454s def SymKey (s,ciffile): 454s if s=='.': 454s n = 1 454s 454s else: 454s n = int( s[0]) 454s 454s SymKey = n 454s 454s 454s return SymKey 454s 454s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 454s def SymLat (s,ciffile): 454s if s[0]==' ': 454s v = StarList([5,5,5]) 454s 454s else: 454s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 454s 454s SymLat = numpy.subtract(v,5) 454s 454s 454s return SymLat 454s 454s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 454s def SeitzFromJones (j,ciffile): 454s joneschrs = "123456xyz/,+- " 454s 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') 454s 454s axis = 0 454s 454s sign = 1 454s 454s inum = 0 454s 454s for i in range(0,numpy.subtract(len( j),1)+1,1): 454s c = j[i] 454s if c not in joneschrs: 454s print( 'illegal char in symmetry xyz') 454s 454s 454s if c==' ': 454s continue 454s 454s 454s if c==',': 454s axis = drel_runtime.aug_add(axis,1) 454s inum = 0 454s 454s sign = 1 454s 454s 454s elif c=='+': 454s sign = drel_runtime.drel_dot(+1,1) 454s 454s elif c=='-': 454s sign = drel_runtime.drel_dot(-1,1) 454s 454s elif c=='x': 454s s[axis,0] = sign 454s 454s elif c=='y': 454s s[axis,1] = sign 454s 454s elif c=='z': 454s s[axis,2] = sign 454s 454s else: 454s if inum==0: 454s m = int( c) 454s 454s if inum==1 and c!='/': 454s print( 'illegal num in symmetry xyz') 454s 454s 454s if inum==2: 454s n = int( c) 454s if n==5: 454s print( 'illegal translation in symmetry xyz') 454s 454s 454s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 454s 454s sign = 1 454s 454s 454s 454s inum = drel_runtime.aug_add(inum,1) 454s 454s 454s 454s 454s 454s SeitzFromJones = s 454s 454s 454s return SeitzFromJones 454s 454s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 454s def Closest (v,w,ciffile): 454s d = numpy.subtract(v,w) 454s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 454s 454s Closest = list( [drel_runtime.drel_add(v,t),t]) 454s 454s 454s return Closest 454s 454s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 454s def Symop (n,t,ciffile): 454s d = drel_runtime.drel_add(t,5) 454s 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])) 454s 454s 454s return Symop 454s 454s Set sub_subject to space_group_symop 454s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 454s def SymEquiv (c,x,ciffile): 454s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 454s 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)) 454s 454s 454s return SymEquiv 454s 454s demo_dic0.1.1 is a DDLm dictionary 454s Import mode All applied to following frames 454s [] 454s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 454s Expansion list:{} 454s Expansion cat/obj values: {} 454s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 454s Doing full dictionary initialisation 454s Target id: simple_array_axis 454s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 454s seen_sets = list() 454s seen_axes = list() 454s coupled_sets = list() 454s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 454s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 454s 454s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 454s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 454s 454s else: 454s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 454s 454s 454s 454s coupled_axes = list() 454s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 454s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 454s 454s 454s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_axis.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 454s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 454s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 454s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 454s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 454s 454s 454s 454s 454s Target id: _axis.vector[2] 454s Target id: diffrn_scan_simple_frames 454s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 454s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_scan_array_data.scan_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 454s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 454s __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)]]}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 454s __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))])]}) 454s 454s 454s 454s 454s Target id: _diffrn_data_frame.key 454s Found explicit loop category alias: ddf for diffrn_data_frame 454s Target id: _axis.offset 454s Target id: _full_frame.scan_id 454s Target id: diffrn_scan_frame 454s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 454s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 454s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 454s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 454s 454s 454s 454s Target id: _diffrn_scan_frame.key 454s Target id: _full_frame.id 454s Target id: _diffrn_detector_element.key 454s Target id: _full_frame.frame_id 454s Target id: _diffrn_scan.number_of_scanned_axes 454s Found explicit loop category alias: ds for diffrn_scan 454s Target id: _scan_array_data.array_data 454s Found explicit loop category alias: sad for scan_array_data 454s Set sub_subject to diffrn_scan 454s Set sub_subject to diffrn_scan_frame 454s Set sub_subject to full_frame 454s Set sub_subject to array_data 454s Target id: _diffrn_data_frame.detector_element_key 454s Target id: _axis.vector[3] 454s Target id: array_data 454s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 454s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 454s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 454s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 454s 454s 454s 454s 454s Target id: _simple_array_axis.offset_convention2 454s Found explicit loop category alias: saa for simple_array_axis 454s Target id: _array_structure_list_axis.id 454s Target id: _array_structure_list.id 454s Target id: _axis.vector_convention2 454s Target id: _axis.vector 454s Target id: _axis.offset_convention2 454s Target id: _diffrn_scan_simple.axis_id 454s Found explicit loop category alias: dss for diffrn_scan_simple 454s Target id: simple_data_axis 454s Set sub_subject to diffrn_scan 454s Set sub_subject to full_frame 454s Set sub_subject to diffrn_scan_simple 454s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 454s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_scan_array_data.scan_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 454s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 454s 454s frame_key = StarList([scan_id,one_frame_id]) 454s 454s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 454s 454s maxprec = 0 454s 454s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list.array_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 454s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 454s precedence = ciffile["_array_structure_list.precedence"][__pi2] 454s 454s maxprec = max( StarList([maxprec,precedence])) 454s 454s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range3 = range(len(ciffile[__pycitems[0]])) 454s for __pi3 in __loop_range3: 454s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 454s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 454s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 454s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 454s 454s 454s 454s 454s 454s 454s 454s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 454s __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')]}) 454s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 454s 454s 454s 454s 454s Target id: _diffrn_scan_axis.key 454s Target id: scan_array_data 454s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 454s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 454s 454s 454s 454s Target id: _simple_array_axis.vector_convention2 454s Found explicit loop category alias: saa for simple_array_axis 454s Target id: _axis.key 454s Target id: _axis.vector[1] 454s Target id: _diffrn_scan.number_of_detectors 454s Target id: _diffrn_scan.frame_id_start 454s Found explicit loop category alias: ds for diffrn_scan 454s Target id: _diffrn_scan_simple_frames.id 454s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 454s Target id: _diffrn_detector_monolithic_element.key 454s Target id: _diffrn_detector.number_of_elements 454s Found explicit loop category alias: dd for diffrn_detector 454s All recursive calls will set allow_defaults to False 454s Recursion watch: call stack: ['_axis.key'] 454s Aliases for _axis.key: [] 454s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 454s Source dataname set: {'vector', 'vector_convention2', 'type', 'offset', 'id'} 454s Target dataname set: {'vector_convention2', 'vector', 'offset_3', 'key', 'equipment', 'rotation_axis', 'id', 'equipment_component', 'offset_2', 'system', 'offset_convention2', 'offset_1', 'vector_1', 'type', 'vector_2', 'rotation', 'vector_3', 'depends_on', 'offset'} 454s Projecting through following datanames from detector_axis to axis{'vector', 'vector_convention2', 'type', 'offset'} 454s _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']] 454s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 454s Aliases for _detector_axis.vector_convention2: [] 454s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 454s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 454s _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']] 454s _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']] 454s _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']] 454s Source dataname set: {'vector', 'id', 'offset', 'type'} 454s Target dataname set: {'vector_convention2', 'vector', 'offset_3', 'key', 'equipment', 'rotation_axis', 'id', 'equipment_component', 'offset_2', 'system', 'offset_convention2', 'offset_1', 'vector_1', 'type', 'vector_2', 'rotation', 'vector_3', 'depends_on', 'offset'} 454s Projecting through following datanames from goniometer_axis to axis{'vector', 'offset', 'type'} 454s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 454s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 454s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 454s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 454s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 454s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 454s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 454s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 454s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 454s Adding _axis.key, found pre-existing names: [] 454s _axis.key: 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'], ['GONIOMETER_PHI', 'goniometer']] 454s _axis.key: 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'], ['GONIOMETER_PHI', 'goniometer']] 454s _axis.key: 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'], ['GONIOMETER_PHI', 'goniometer']] 454s 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']} 454s Adding _axis.vector, found pre-existing names: ['_axis.key'] 454s _axis.key: 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'], ['GONIOMETER_PHI', 'goniometer']] 454s _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'], ['1', '0', '0']] 454s 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.vector']} 454s Adding _axis.type, found pre-existing names: ['_axis.vector', '_axis.key'] 454s _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'], ['1', '0', '0']] 454s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 454s 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.vector', '_axis.type']} 454s Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.vector', '_axis.key'] 454s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 454s _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'], ['0', '0', '0']] 454s 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.vector', '_axis.type', '_axis.offset']} 454s Adding _axis.equipment, found pre-existing names: ['_axis.type', '_axis.offset', '_axis.vector', '_axis.key'] 454s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 454s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 454s 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.vector', '_axis.type', '_axis.offset', '_axis.equipment']} 454s Fixing item order for ['_axis.key'] 454s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 454s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 454s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 454s CIF_CORE3.0.06 is a DDLm dictionary 454s Import mode All applied to following frames 454s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 454s TEMPL_ATTR1.4.08 is a DDLm dictionary 454s Import mode All applied to following frames 454s [] 454s Loopable cats:[] 454s Expansion list:{} 454s Expansion cat/obj values: {} 454s Keys for categories{} 454s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 454s COM_VAL1.4.05 is a DDLm dictionary 454s Import mode All applied to following frames 454s [] 454s Loopable cats:[] 454s Expansion list:{} 454s Expansion cat/obj values: {} 454s Keys for categories{} 454s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 454s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 454s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 454s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 454s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 454s Doing full dictionary initialisation 454s Target id: _cell.convert_uij_to_betaij 454s Found explicit loop category alias: c for cell 454s Target id: _cell.vector_b 454s Target id: _cell.reciprocal_metric_tensor 454s Found explicit loop category alias: c for cell 454s Target id: _geom_bond.distance 454s Found explicit loop category alias: b for geom_bond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _refln.intensity_calc 454s Target id: _space_group.crystal_system 454s Target id: _cell.reciprocal_vector_a 454s Found explicit loop category alias: c for cell 454s Target id: model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 454s atomlist = list() 454s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_atom_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 454s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 454s 454s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 454s 454s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 454s 454s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 454s 454s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 454s 454s 454s molelist = list() 454s dmin = ciffile['_geom.bond_distance_min'] 454s m = 0 454s n = 0 454s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 454s if m1!=0: 454s continue 454s 454s m = drel_runtime.aug_add(m,1) 454s 454s n = drel_runtime.aug_add(n,1) 454s 454s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 454s 454s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 454s 454s while True: 454s connect = "no" 454s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 454s if m2!=m: 454s continue 454s 454s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 454s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 454s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_space_group_symop.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for ns in __loop_range2: 454s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 454s bxyz,tran = Closest( axyz,a2,ciffile) 454s 454s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 454s 454s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 454s 454s if d>dmin and d %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_atom_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 454s if type not in typelist: 454s typelist = drel_runtime.aug_append(typelist,type) 454s 454s 454s 454s for type in copy(typelist): 454s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 454s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 454s 454s 454s 454s Target id: _refln.a_meas 454s Target id: _refine_ls.f_calc_precision 454s Target id: _atom_site.site_symmetry_multiplicity 454s Found explicit loop category alias: a for atom_site 454s Target id: _cell.metric_tensor 454s Found explicit loop category alias: c for cell 454s Target id: _atom_type_scat.dispersion_imag 454s Found explicit loop category alias: q for atom_type_scat 454s Target id: _diffrn_reflns_transf_matrix.tij 454s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 454s Target id: _diffrn_orient_refln.hkl 454s Found explicit loop category alias: a for diffrn_orient_refln 454s Target id: geom_contact 454s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 454s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 454s 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_model_site.symop"][__pi2]!='1_555': 454s continue 454s 454s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 454s 454s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 454s 454s label = ciffile["_model_site.label"][__pi2] 454s 454s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_space_group_symop.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range3 = range(len(ciffile[__pycitems[0]])) 454s for ns in __loop_range3: 454s 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]) 454s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 454s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 454s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 454s tran = list( StarList([i,j,k])) 454s bxyz = drel_runtime.drel_add(axyz,tran) 454s 454s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 454s 454s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 454s 454s if dradc: 454s continue 454s 454s 454s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 454s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 454s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 454s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 454s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s 454s Target id: _diffrn_standard_refln.hkl 454s Found explicit loop category alias: d for diffrn_standard_refln 454s Target id: _cell.vector_a 454s Target id: _refln.f_meas_su 454s Target id: _atom_sites_cartn_transform.mat_11 454s Target id: _refln.phase_calc 454s Target id: _refln.b_meas 454s Target id: geom_bond 454s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 454s dmin = ciffile['_geom.bond_distance_min'] 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for i in __loop_range1: 454s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for j in __loop_range2: 454s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 454s continue 454s 454s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 454s 454s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 454s continue 454s 454s 454s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 454s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 454s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 454s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 454s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 454s 454s 454s 454s 454s 454s 454s Target id: _model_site.cartn_xyz 454s Found explicit loop category alias: m for model_site 454s Target id: _diffrn_reflns.limit_max 454s Found explicit loop category alias: t for diffrn_reflns 454s Target id: _cell.reciprocal_angle_gamma 454s Found explicit loop category alias: c for cell 454s Target id: _model_site.radius_contact 454s Found explicit loop category alias: m for model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s Target id: _cell.reciprocal_vector_c 454s Found explicit loop category alias: c for cell 454s Target id: _cell.volume 454s Found explicit loop category alias: c for cell 454s Target id: _atom_type.number_in_cell 454s Found explicit loop category alias: t for atom_type 454s Target id: _reflns.limit_min 454s Found explicit loop category alias: t for reflns 454s Target id: _refln.sin_theta_over_lambda 454s Found explicit loop category alias: r for refln 454s Target id: _cell.reciprocal_length_b 454s Target id: _exptl_crystal.f_000 454s Target id: _geom_angle.value 454s Found explicit loop category alias: a for geom_angle 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _space_group.multiplicity 454s Target id: _refln.f_calc 454s Target id: _diffrn_orient_matrix.ubij 454s Found explicit loop category alias: o for diffrn_orient_matrix 454s Target id: _space_group_symop.t 454s Target id: _space_group_symop.id 454s Target id: _geom_hbond.distance_dh 454s Found explicit loop category alias: g for geom_hbond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _cell.convert_uiso_to_uij 454s Found explicit loop category alias: c for cell 454s Target id: _diffrn_reflns.limit_min 454s Found explicit loop category alias: t for diffrn_reflns 454s Target id: _refine_diff.density_rms 454s Target id: _refine_ls.r_factor_all 454s Target id: geom_angle 454s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 454s dmin = ciffile['_geom.bond_distance_min'] 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for i in __loop_range1: 454s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for j in __loop_range2: 454s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 454s continue 454s 454s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 454s 454s d1 = numpy.linalg.norm( v1) 454s 454s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 454s continue 454s 454s 454s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 454s 454s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_model_site.label'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range3 = range(len(ciffile[__pycitems[0]])) 454s __loop_range3 = [a for a in __loop_range3 if a > j] 454s for k in __loop_range3: 454s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 454s continue 454s 454s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 454s 454s d2 = numpy.linalg.norm( v2) 454s 454s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 454s continue 454s 454s 454s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 454s 454s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 454s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 454s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 454s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 454s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 454s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 454s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 454s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 454s 454s 454s 454s 454s 454s 454s 454s 454s Target id: geom_torsion 454s Syntax error at position 1410, line 139697 token =, value = 454s Surrounding text: .atom_site_label_1 = m1.label 454s .atom_site_label_2 *= m2.label 454s .atom_site_label_3 = m3.label 454s 454s Syntax error in method for geom_torsion; leaving as is 454s ("", 'SyntaxError()') 454s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 454s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 454s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 454s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 454s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 454s tok = call_errorfunc(self.errorfunc, errtoken, self) 454s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 454s r = errorfunc(token) 454s ^^^^^^^^^^^^^^^^ 454s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 454s raise SyntaxError 454s None 454s Target id: _geom_contact.distance 454s Found explicit loop category alias: c for geom_contact 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _atom_site.tensor_beta 454s Found explicit loop category alias: a for atom_site 454s Target id: _atom_site_aniso.type_symbol 454s Target id: _refln.f_squared_meas 454s Target id: _reflns.limit_max 454s Found explicit loop category alias: t for reflns 454s Target id: _atom_site.fract_xyz 454s Found explicit loop category alias: a for atom_site 454s Target id: _atom_sites_cartn_transform.mat_21 454s Target id: _cell.atomic_mass 454s Target id: _cell.reciprocal_angle_alpha 454s Found explicit loop category alias: c for cell 454s Target id: _exptl_crystal.density_diffrn 454s Target id: _model_site.type_symbol 454s Target id: _exptl_crystal_face.hkl 454s Found explicit loop category alias: f for exptl_crystal_face 454s Target id: _cell.reciprocal_vector_b 454s Found explicit loop category alias: c for cell 454s Target id: _refln.d_spacing 454s Target id: _atom_site.type_symbol 454s Target id: _atom_sites_cartn_transform.mat_23 454s Target id: _model_site.fract_xyz 454s Found explicit loop category alias: m for model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _cell.vector_c 454s Target id: _refln.f_complex 454s Found explicit loop category alias: r for refln 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type_scat 454s Target id: _atom_site_aniso.matrix_u 454s Found explicit loop category alias: a for atom_site_aniso 454s Target id: _cell.reciprocal_length_a 454s Target id: _geom_hbond.angle_dha 454s Found explicit loop category alias: a for geom_hbond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _atom_type_scat.dispersion 454s Found explicit loop category alias: s for atom_type_scat 454s Target id: _model_site.adp_eigen_system 454s Target id: _display_colour.rgb 454s Found explicit loop category alias: c for display_colour 454s Target id: _geom_hbond.distance_ha 454s Found explicit loop category alias: g for geom_hbond 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_site 454s Target id: _refine_diff.density_max 454s Target id: _atom_sites_cartn_transform.mat_12 454s Target id: _model_site.radius_bond 454s Found explicit loop category alias: m for model_site 454s Found category used as item tag: subscribing 454s Set sub_subject to atom_type 454s Target id: _refln.f_squared_calc 454s Target id: _cell.orthogonal_matrix 454s Found explicit loop category alias: c for cell 454s Target id: _space_group_symop.seitz_matrix 454s Target id: _atom_sites_cartn_transform.mat_13 454s Target id: _atom_sites_cartn_transform.mat_33 454s Target id: _atom_sites_fract_transform.matrix 454s Found explicit loop category alias: a for atom_sites_fract_transform 454s Target id: _atom_site_aniso.matrix_b 454s Found explicit loop category alias: a for atom_site_aniso 454s Target id: _cell.reciprocal_orthogonal_matrix 454s Target id: _space_group_symop.rt 454s Target id: _refln.form_factor_table 454s Found explicit loop category alias: r for refln 454s Target id: _cell.reciprocal_angle_beta 454s Found explicit loop category alias: c for cell 454s Target id: _refln.a_calc 454s Target id: _atom_type_scat.hi_ang_fox_coeffs 454s Found explicit loop category alias: t for atom_type_scat 454s Target id: _space_group_symop.r 454s Target id: _refln.b_calc 454s Target id: _atom_type_scat.dispersion_real 454s Found explicit loop category alias: q for atom_type_scat 454s 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 }"] 454s 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 }"] 454s 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 }"] 454s 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 }'] 454s 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 }'] 454s 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 }"] 454s 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 }'] 454s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 454s def AtomType (s,ciffile): 454s m = len( s) 454s n = 1 454s 454s if m>1 and s[1] not in '0123456789': 454s n = 2 454s 454s 454s if m>2 and s[2] in '+-': 454s n = 3 454s 454s 454s if m>3 and s[3] in '+-': 454s n = 4 454s 454s 454s AtomType = s[0:n] 454s 454s 454s return AtomType 454s 454s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 454s def SymKey (s,ciffile): 454s if s=='.': 454s n = 1 454s 454s else: 454s n = int( s[0]) 454s 454s SymKey = n 454s 454s 454s return SymKey 454s 454s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 454s def SymLat (s,ciffile): 454s if s[0]==' ': 454s v = StarList([5,5,5]) 454s 454s else: 454s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 454s 454s SymLat = numpy.subtract(v,5) 454s 454s 454s return SymLat 454s 454s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 454s def SeitzFromJones (j,ciffile): 454s joneschrs = "123456xyz/,+- " 454s 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') 454s 454s axis = 0 454s 454s sign = 1 454s 454s inum = 0 454s 454s for i in range(0,numpy.subtract(len( j),1)+1,1): 454s c = j[i] 454s if c not in joneschrs: 454s print( 'illegal char in symmetry xyz') 454s 454s 454s if c==' ': 454s continue 454s 454s 454s if c==',': 454s axis = drel_runtime.aug_add(axis,1) 454s inum = 0 454s 454s sign = 1 454s 454s 454s elif c=='+': 454s sign = drel_runtime.drel_dot(+1,1) 454s 454s elif c=='-': 454s sign = drel_runtime.drel_dot(-1,1) 454s 454s elif c=='x': 454s s[axis,0] = sign 454s 454s elif c=='y': 454s s[axis,1] = sign 454s 454s elif c=='z': 454s s[axis,2] = sign 454s 454s else: 454s if inum==0: 454s m = int( c) 454s 454s if inum==1 and c!='/': 454s print( 'illegal num in symmetry xyz') 454s 454s 454s if inum==2: 454s n = int( c) 454s if n==5: 454s print( 'illegal translation in symmetry xyz') 454s 454s 454s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 454s 454s sign = 1 454s 454s 454s 454s inum = drel_runtime.aug_add(inum,1) 454s 454s 454s 454s 454s 454s SeitzFromJones = s 454s 454s 454s return SeitzFromJones 454s 454s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 454s def Closest (v,w,ciffile): 454s d = numpy.subtract(v,w) 454s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 454s 454s Closest = list( [drel_runtime.drel_add(v,t),t]) 454s 454s 454s return Closest 454s 454s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 454s def Symop (n,t,ciffile): 454s d = drel_runtime.drel_add(t,5) 454s 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])) 454s 454s 454s return Symop 454s 454s Set sub_subject to space_group_symop 454s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 454s def SymEquiv (c,x,ciffile): 454s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 454s 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)) 454s 454s 454s return SymEquiv 454s 454s demo_dic0.1.1 is a DDLm dictionary 454s Import mode All applied to following frames 454s [] 454s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 454s Expansion list:{} 454s Expansion cat/obj values: {} 454s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 454s Doing full dictionary initialisation 454s Target id: simple_array_axis 454s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 454s seen_sets = list() 454s seen_axes = list() 454s coupled_sets = list() 454s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 454s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 454s 454s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 454s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 454s 454s else: 454s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 454s 454s 454s 454s coupled_axes = list() 454s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 454s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 454s 454s 454s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_axis.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 454s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 454s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 454s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 454s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 454s 454s 454s 454s 454s Target id: _axis.vector[2] 454s Target id: diffrn_scan_simple_frames 454s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 454s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_scan_array_data.scan_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 454s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 454s __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)]]}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 454s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 454s __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))])]}) 454s 454s 454s 454s 454s Target id: _diffrn_data_frame.key 454s Found explicit loop category alias: ddf for diffrn_data_frame 454s Target id: _axis.offset 454s Target id: _full_frame.scan_id 454s Target id: diffrn_scan_frame 454s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 454s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 454s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 454s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 454s 454s 454s 454s Target id: _diffrn_scan_frame.key 454s Target id: _full_frame.id 454s Target id: _diffrn_detector_element.key 454s Target id: _full_frame.frame_id 454s Target id: _diffrn_scan.number_of_scanned_axes 454s Found explicit loop category alias: ds for diffrn_scan 454s Target id: _scan_array_data.array_data 454s Found explicit loop category alias: sad for scan_array_data 454s Set sub_subject to diffrn_scan 454s Set sub_subject to diffrn_scan_frame 454s Set sub_subject to full_frame 454s Set sub_subject to array_data 454s Target id: _diffrn_data_frame.detector_element_key 454s Target id: _axis.vector[3] 454s Target id: array_data 454s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 454s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 454s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 454s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 454s 454s 454s 454s 454s Target id: _simple_array_axis.offset_convention2 454s Found explicit loop category alias: saa for simple_array_axis 454s Target id: _array_structure_list_axis.id 454s Target id: _array_structure_list.id 454s Target id: _axis.vector_convention2 454s Target id: _axis.vector 454s Target id: _axis.offset_convention2 454s Target id: _diffrn_scan_simple.axis_id 454s Found explicit loop category alias: dss for diffrn_scan_simple 454s Target id: simple_data_axis 454s Set sub_subject to diffrn_scan 454s Set sub_subject to full_frame 454s Set sub_subject to diffrn_scan_simple 454s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 454s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_scan_array_data.scan_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 454s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 454s 454s frame_key = StarList([scan_id,one_frame_id]) 454s 454s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 454s 454s maxprec = 0 454s 454s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list.array_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range2 = range(len(ciffile[__pycitems[0]])) 454s for __pi2 in __loop_range2: 454s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 454s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 454s precedence = ciffile["_array_structure_list.precedence"][__pi2] 454s 454s maxprec = max( StarList([maxprec,precedence])) 454s 454s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range3 = range(len(ciffile[__pycitems[0]])) 454s for __pi3 in __loop_range3: 454s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 454s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 454s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 454s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 454s 454s 454s 454s 454s 454s 454s 454s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 454s __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')]}) 454s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 454s 454s 454s 454s 454s Target id: _diffrn_scan_axis.key 454s Target id: scan_array_data 454s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 454s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 454s print('names in cat = %s' % repr(__pyallitems)) 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('names in cat -> %s' % repr(__pycitems)) 454s if len(__pycitems)==0: 454s __pydummy = ciffile['_'] 454s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 454s print('After category creation, names in cat ->' + repr(__pycitems)) 454s 454s __loop_range1 = range(len(ciffile[__pycitems[0]])) 454s for __pi1 in __loop_range1: 454s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 454s 454s 454s 454s Target id: _simple_array_axis.vector_convention2 454s Found explicit loop category alias: saa for simple_array_axis 454s Target id: _axis.key 454s Target id: _axis.vector[1] 454s Target id: _diffrn_scan.number_of_detectors 454s Target id: _diffrn_scan.frame_id_start 454s Found explicit loop category alias: ds for diffrn_scan 454s Target id: _diffrn_scan_simple_frames.id 454s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 454s Target id: _diffrn_detector_monolithic_element.key 454s Target id: _diffrn_detector.number_of_elements 454s Found explicit loop category alias: dd for diffrn_detector 454s All recursive calls will set allow_defaults to False 454s Recursion watch: call stack: ['_diffrn_data_frame.key'] 454s Aliases for _diffrn_data_frame.key: [] 454s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 454s Using _full_frame.id to populate _diffrn_data_frame.key 454s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s Source dataname set: {'scan_id', 'array_id', 'frame_id', 'detector_element_id', 'binary_id', 'id', 'detector_element_key'} 454s Target dataname set: {'array_section_id', 'key', 'scan_id', 'array_id', 'detector_id', 'details', 'detector_element_id', 'center_slow', 'binary_id', 'center_fast', 'id', 'detector_element_key', 'center_units'} 454s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'array_id', 'detector_element_id', 'binary_id'} 454s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 454s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 454s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 454s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 454s 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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 454s Adding _diffrn_data_frame.key, found pre-existing names: [] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s 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']} 454s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 454s 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']} 454s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 454s 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.array_id']} 454s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id'] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 454s 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.array_id', '_diffrn_data_frame.detector_element_id']} 454s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id'] 454s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 454s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 466s 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.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']}.... 466s Fixing item order for ['_diffrn_data_frame.key'] 466s **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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 466s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s CIF_CORE3.0.06 is a DDLm dictionary 466s Import mode All applied to following frames 466s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 466s TEMPL_ATTR1.4.08 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 466s COM_VAL1.4.05 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 466s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 466s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 466s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 466s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 466s Doing full dictionary initialisation 466s Target id: _cell.convert_uij_to_betaij 466s Found explicit loop category alias: c for cell 466s Target id: _cell.vector_b 466s Target id: _cell.reciprocal_metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _geom_bond.distance 466s Found explicit loop category alias: b for geom_bond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refln.intensity_calc 466s Target id: _space_group.crystal_system 466s Target id: _cell.reciprocal_vector_a 466s Found explicit loop category alias: c for cell 466s Target id: model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 466s atomlist = list() 466s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 466s 466s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 466s 466s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 466s 466s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 466s 466s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 466s 466s 466s molelist = list() 466s dmin = ciffile['_geom.bond_distance_min'] 466s m = 0 466s n = 0 466s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 466s if m1!=0: 466s continue 466s 466s m = drel_runtime.aug_add(m,1) 466s 466s n = drel_runtime.aug_add(n,1) 466s 466s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 466s 466s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 466s 466s while True: 466s connect = "no" 466s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 466s if m2!=m: 466s continue 466s 466s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 466s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range2: 466s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 466s bxyz,tran = Closest( axyz,a2,ciffile) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 466s 466s if d>dmin and d %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 466s if type not in typelist: 466s typelist = drel_runtime.aug_append(typelist,type) 466s 466s 466s 466s for type in copy(typelist): 466s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 466s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 466s 466s 466s 466s Target id: _refln.a_meas 466s Target id: _refine_ls.f_calc_precision 466s Target id: _atom_site.site_symmetry_multiplicity 466s Found explicit loop category alias: a for atom_site 466s Target id: _cell.metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type_scat.dispersion_imag 466s Found explicit loop category alias: q for atom_type_scat 466s Target id: _diffrn_reflns_transf_matrix.tij 466s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 466s Target id: _diffrn_orient_refln.hkl 466s Found explicit loop category alias: a for diffrn_orient_refln 466s Target id: geom_contact 466s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 466s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_model_site.symop"][__pi2]!='1_555': 466s continue 466s 466s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 466s 466s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 466s 466s label = ciffile["_model_site.label"][__pi2] 466s 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range3: 466s 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]) 466s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s tran = list( StarList([i,j,k])) 466s bxyz = drel_runtime.drel_add(axyz,tran) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 466s 466s if dradc: 466s continue 466s 466s 466s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 466s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: _diffrn_standard_refln.hkl 466s Found explicit loop category alias: d for diffrn_standard_refln 466s Target id: _cell.vector_a 466s Target id: _refln.f_meas_su 466s Target id: _atom_sites_cartn_transform.mat_11 466s Target id: _refln.phase_calc 466s Target id: _refln.b_meas 466s Target id: geom_bond 466s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 466s 466s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s Target id: _model_site.cartn_xyz 466s Found explicit loop category alias: m for model_site 466s Target id: _diffrn_reflns.limit_max 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _cell.reciprocal_angle_gamma 466s Found explicit loop category alias: c for cell 466s Target id: _model_site.radius_contact 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _cell.reciprocal_vector_c 466s Found explicit loop category alias: c for cell 466s Target id: _cell.volume 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type.number_in_cell 466s Found explicit loop category alias: t for atom_type 466s Target id: _reflns.limit_min 466s Found explicit loop category alias: t for reflns 466s Target id: _refln.sin_theta_over_lambda 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_length_b 466s Target id: _exptl_crystal.f_000 466s Target id: _geom_angle.value 466s Found explicit loop category alias: a for geom_angle 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _space_group.multiplicity 466s Target id: _refln.f_calc 466s Target id: _diffrn_orient_matrix.ubij 466s Found explicit loop category alias: o for diffrn_orient_matrix 466s Target id: _space_group_symop.t 466s Target id: _space_group_symop.id 466s Target id: _geom_hbond.distance_dh 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.convert_uiso_to_uij 466s Found explicit loop category alias: c for cell 466s Target id: _diffrn_reflns.limit_min 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _refine_diff.density_rms 466s Target id: _refine_ls.r_factor_all 466s Target id: geom_angle 466s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d1 = numpy.linalg.norm( v1) 466s 466s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s __loop_range3 = [a for a in __loop_range3 if a > j] 466s for k in __loop_range3: 466s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 466s continue 466s 466s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d2 = numpy.linalg.norm( v2) 466s 466s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 466s continue 466s 466s 466s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 466s 466s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 466s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 466s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: geom_torsion 466s Syntax error at position 1410, line 146418 token =, value = 466s Surrounding text: .atom_site_label_1 = m1.label 466s .atom_site_label_2 *= m2.label 466s .atom_site_label_3 = m3.label 466s 466s Syntax error in method for geom_torsion; leaving as is 466s ("", 'SyntaxError()') 466s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 466s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 466s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 466s tok = call_errorfunc(self.errorfunc, errtoken, self) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 466s r = errorfunc(token) 466s ^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 466s raise SyntaxError 466s None 466s Target id: _geom_contact.distance 466s Found explicit loop category alias: c for geom_contact 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_site.tensor_beta 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_site_aniso.type_symbol 466s Target id: _refln.f_squared_meas 466s Target id: _reflns.limit_max 466s Found explicit loop category alias: t for reflns 466s Target id: _atom_site.fract_xyz 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_sites_cartn_transform.mat_21 466s Target id: _cell.atomic_mass 466s Target id: _cell.reciprocal_angle_alpha 466s Found explicit loop category alias: c for cell 466s Target id: _exptl_crystal.density_diffrn 466s Target id: _model_site.type_symbol 466s Target id: _exptl_crystal_face.hkl 466s Found explicit loop category alias: f for exptl_crystal_face 466s Target id: _cell.reciprocal_vector_b 466s Found explicit loop category alias: c for cell 466s Target id: _refln.d_spacing 466s Target id: _atom_site.type_symbol 466s Target id: _atom_sites_cartn_transform.mat_23 466s Target id: _model_site.fract_xyz 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.vector_c 466s Target id: _refln.f_complex 466s Found explicit loop category alias: r for refln 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type_scat 466s Target id: _atom_site_aniso.matrix_u 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_length_a 466s Target id: _geom_hbond.angle_dha 466s Found explicit loop category alias: a for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_type_scat.dispersion 466s Found explicit loop category alias: s for atom_type_scat 466s Target id: _model_site.adp_eigen_system 466s Target id: _display_colour.rgb 466s Found explicit loop category alias: c for display_colour 466s Target id: _geom_hbond.distance_ha 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refine_diff.density_max 466s Target id: _atom_sites_cartn_transform.mat_12 466s Target id: _model_site.radius_bond 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _refln.f_squared_calc 466s Target id: _cell.orthogonal_matrix 466s Found explicit loop category alias: c for cell 466s Target id: _space_group_symop.seitz_matrix 466s Target id: _atom_sites_cartn_transform.mat_13 466s Target id: _atom_sites_cartn_transform.mat_33 466s Target id: _atom_sites_fract_transform.matrix 466s Found explicit loop category alias: a for atom_sites_fract_transform 466s Target id: _atom_site_aniso.matrix_b 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_orthogonal_matrix 466s Target id: _space_group_symop.rt 466s Target id: _refln.form_factor_table 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_angle_beta 466s Found explicit loop category alias: c for cell 466s Target id: _refln.a_calc 466s Target id: _atom_type_scat.hi_ang_fox_coeffs 466s Found explicit loop category alias: t for atom_type_scat 466s Target id: _space_group_symop.r 466s Target id: _refln.b_calc 466s Target id: _atom_type_scat.dispersion_real 466s Found explicit loop category alias: q for atom_type_scat 466s 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 }"] 466s 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 }"] 466s 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 }"] 466s 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 }'] 466s 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 }'] 466s 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 }"] 466s 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 }'] 466s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 466s def AtomType (s,ciffile): 466s m = len( s) 466s n = 1 466s 466s if m>1 and s[1] not in '0123456789': 466s n = 2 466s 466s 466s if m>2 and s[2] in '+-': 466s n = 3 466s 466s 466s if m>3 and s[3] in '+-': 466s n = 4 466s 466s 466s AtomType = s[0:n] 466s 466s 466s return AtomType 466s 466s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 466s def SymKey (s,ciffile): 466s if s=='.': 466s n = 1 466s 466s else: 466s n = int( s[0]) 466s 466s SymKey = n 466s 466s 466s return SymKey 466s 466s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 466s def SymLat (s,ciffile): 466s if s[0]==' ': 466s v = StarList([5,5,5]) 466s 466s else: 466s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 466s 466s SymLat = numpy.subtract(v,5) 466s 466s 466s return SymLat 466s 466s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 466s def SeitzFromJones (j,ciffile): 466s joneschrs = "123456xyz/,+- " 466s 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') 466s 466s axis = 0 466s 466s sign = 1 466s 466s inum = 0 466s 466s for i in range(0,numpy.subtract(len( j),1)+1,1): 466s c = j[i] 466s if c not in joneschrs: 466s print( 'illegal char in symmetry xyz') 466s 466s 466s if c==' ': 466s continue 466s 466s 466s if c==',': 466s axis = drel_runtime.aug_add(axis,1) 466s inum = 0 466s 466s sign = 1 466s 466s 466s elif c=='+': 466s sign = drel_runtime.drel_dot(+1,1) 466s 466s elif c=='-': 466s sign = drel_runtime.drel_dot(-1,1) 466s 466s elif c=='x': 466s s[axis,0] = sign 466s 466s elif c=='y': 466s s[axis,1] = sign 466s 466s elif c=='z': 466s s[axis,2] = sign 466s 466s else: 466s if inum==0: 466s m = int( c) 466s 466s if inum==1 and c!='/': 466s print( 'illegal num in symmetry xyz') 466s 466s 466s if inum==2: 466s n = int( c) 466s if n==5: 466s print( 'illegal translation in symmetry xyz') 466s 466s 466s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 466s 466s sign = 1 466s 466s 466s 466s inum = drel_runtime.aug_add(inum,1) 466s 466s 466s 466s 466s 466s SeitzFromJones = s 466s 466s 466s return SeitzFromJones 466s 466s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 466s def Closest (v,w,ciffile): 466s d = numpy.subtract(v,w) 466s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 466s 466s Closest = list( [drel_runtime.drel_add(v,t),t]) 466s 466s 466s return Closest 466s 466s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 466s def Symop (n,t,ciffile): 466s d = drel_runtime.drel_add(t,5) 466s 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])) 466s 466s 466s return Symop 466s 466s Set sub_subject to space_group_symop 466s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 466s def SymEquiv (c,x,ciffile): 466s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 466s 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)) 466s 466s 466s return SymEquiv 466s 466s demo_dic0.1.1 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 466s Doing full dictionary initialisation 466s Target id: simple_array_axis 466s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 466s seen_sets = list() 466s seen_axes = list() 466s coupled_sets = list() 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 466s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 466s 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 466s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 466s 466s else: 466s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 466s 466s 466s 466s coupled_axes = list() 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 466s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 466s 466s 466s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_axis.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 466s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 466s 466s 466s 466s 466s Target id: _axis.vector[2] 466s Target id: diffrn_scan_simple_frames 466s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 466s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_scan_array_data.scan_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 466s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 466s __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)]]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 466s __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))])]}) 466s 466s 466s 466s 466s Target..................../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 466s self.setUp() 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s ............../tmp/autopkgtest.QgjxGb/build.SgM/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 466s cif_as_text = open('tests/test.cif','r').read() 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s .....6:17: Trying to find one of data_value_1, start_sc_line 466s > _item_3 [can_have_bracket_here_if_1.0] 466s > ^ 466s ....6:17: Trying to find one of data_value_1, start_sc_line 466s > _item_3 [can_have_bracket_here_if_1.0] 466s > ^ 466s ................................./tmp/autopkgtest.QgjxGb/build.SgM/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 466s open(self.testfile,"w").write(self.cf.WriteOut()) 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s ./tmp/autopkgtest.QgjxGb/build.SgM/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 466s open(self.testfile,"w").write(self.cf.WriteOut()) 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s ./tmp/autopkgtest.QgjxGb/build.SgM/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 466s open(self.testfile,"w").write(self.cf.WriteOut()) 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 466s > _item_1 ''' ''' ''' 466s > ^ 466s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 466s > _item_1 """ """ """ 466s > ^ 466s ./tmp/autopkgtest.QgjxGb/build.SgM/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 466s s = open("tests/cif_template.cif","r").read() 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 466s template_string = open(template_file).read() 466s ResourceWarning: Enable tracemalloc to get the object allocation traceback 466s .. 466s ---------------------------------------------------------------------- 466s Ran 182 tests in 78.503s 466s 466s OK (skipped=1, expected failures=2) 466s id: _diffrn_data_frame.key 466s Found explicit loop category alias: ddf for diffrn_data_frame 466s Target id: _axis.offset 466s Target id: _full_frame.scan_id 466s Target id: diffrn_scan_frame 466s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 466s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 466s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 466s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 466s 466s 466s 466s Target id: _diffrn_scan_frame.key 466s Target id: _full_frame.id 466s Target id: _diffrn_detector_element.key 466s Target id: _full_frame.frame_id 466s Target id: _diffrn_scan.number_of_scanned_axes 466s Found explicit loop category alias: ds for diffrn_scan 466s Target id: _scan_array_data.array_data 466s Found explicit loop category alias: sad for scan_array_data 466s Set sub_subject to diffrn_scan 466s Set sub_subject to diffrn_scan_frame 466s Set sub_subject to full_frame 466s Set sub_subject to array_data 466s Target id: _diffrn_data_frame.detector_element_key 466s Target id: _axis.vector[3] 466s Target id: array_data 466s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 466s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 466s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 466s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 466s 466s 466s 466s 466s Target id: _simple_array_axis.offset_convention2 466s Found explicit loop category alias: saa for simple_array_axis 466s Target id: _array_structure_list_axis.id 466s Target id: _array_structure_list.id 466s Target id: _axis.vector_convention2 466s Target id: _axis.vector 466s Target id: _axis.offset_convention2 466s Target id: _diffrn_scan_simple.axis_id 466s Found explicit loop category alias: dss for diffrn_scan_simple 466s Target id: simple_data_axis 466s Set sub_subject to diffrn_scan 466s Set sub_subject to full_frame 466s Set sub_subject to diffrn_scan_simple 466s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 466s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_scan_array_data.scan_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 466s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 466s 466s frame_key = StarList([scan_id,one_frame_id]) 466s 466s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 466s 466s maxprec = 0 466s 466s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list.array_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 466s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 466s precedence = ciffile["_array_structure_list.precedence"][__pi2] 466s 466s maxprec = max( StarList([maxprec,precedence])) 466s 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for __pi3 in __loop_range3: 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 466s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 466s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 466s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 466s 466s 466s 466s 466s 466s 466s 466s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 466s __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')]}) 466s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 466s 466s 466s 466s 466s Target id: _diffrn_scan_axis.key 466s Target id: scan_array_data 466s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 466s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 466s 466s 466s 466s Target id: _simple_array_axis.vector_convention2 466s Found explicit loop category alias: saa for simple_array_axis 466s Target id: _axis.key 466s Target id: _axis.vector[1] 466s Target id: _diffrn_scan.number_of_detectors 466s Target id: _diffrn_scan.frame_id_start 466s Found explicit loop category alias: ds for diffrn_scan 466s Target id: _diffrn_scan_simple_frames.id 466s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 466s Target id: _diffrn_detector_monolithic_element.key 466s Target id: _diffrn_detector.number_of_elements 466s Found explicit loop category alias: dd for diffrn_detector 466s All recursive calls will set allow_defaults to False 466s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 466s Aliases for _diffrn_data_frame.binary_id: [] 466s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 466s Using _full_frame.id to populate _diffrn_data_frame.key 466s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s Source dataname set: {'scan_id', 'array_id', 'frame_id', 'detector_element_id', 'binary_id', 'id', 'detector_element_key'} 466s Target dataname set: {'array_section_id', 'key', 'scan_id', 'array_id', 'detector_id', 'details', 'detector_element_id', 'center_slow', 'binary_id', 'center_fast', 'id', 'detector_element_key', 'center_units'} 466s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'array_id', 'detector_element_id', 'binary_id'} 466s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 466s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 466s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 466s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 466s 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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 466s Adding _diffrn_data_frame.key, found pre-existing names: [] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s 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']} 466s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 466s 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']} 466s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 466s 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.array_id']} 466s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id'] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 466s 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.array_id', '_diffrn_data_frame.detector_element_id']} 466s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id'] 466s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 466s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 466s 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.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']} 466s Fixing item order for ['_diffrn_data_frame.key'] 466s **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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 466s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 466s CIF_CORE3.0.06 is a DDLm dictionary 466s Import mode All applied to following frames 466s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 466s TEMPL_ATTR1.4.08 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 466s COM_VAL1.4.05 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 466s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 466s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 466s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 466s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 466s Doing full dictionary initialisation 466s Target id: _cell.convert_uij_to_betaij 466s Found explicit loop category alias: c for cell 466s Target id: _cell.vector_b 466s Target id: _cell.reciprocal_metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _geom_bond.distance 466s Found explicit loop category alias: b for geom_bond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refln.intensity_calc 466s Target id: _space_group.crystal_system 466s Target id: _cell.reciprocal_vector_a 466s Found explicit loop category alias: c for cell 466s Target id: model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 466s atomlist = list() 466s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 466s 466s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 466s 466s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 466s 466s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 466s 466s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 466s 466s 466s molelist = list() 466s dmin = ciffile['_geom.bond_distance_min'] 466s m = 0 466s n = 0 466s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 466s if m1!=0: 466s continue 466s 466s m = drel_runtime.aug_add(m,1) 466s 466s n = drel_runtime.aug_add(n,1) 466s 466s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 466s 466s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 466s 466s while True: 466s connect = "no" 466s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 466s if m2!=m: 466s continue 466s 466s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 466s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range2: 466s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 466s bxyz,tran = Closest( axyz,a2,ciffile) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 466s 466s if d>dmin and d %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 466s if type not in typelist: 466s typelist = drel_runtime.aug_append(typelist,type) 466s 466s 466s 466s for type in copy(typelist): 466s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 466s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 466s 466s 466s 466s Target id: _refln.a_meas 466s Target id: _refine_ls.f_calc_precision 466s Target id: _atom_site.site_symmetry_multiplicity 466s Found explicit loop category alias: a for atom_site 466s Target id: _cell.metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type_scat.dispersion_imag 466s Found explicit loop category alias: q for atom_type_scat 466s Target id: _diffrn_reflns_transf_matrix.tij 466s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 466s Target id: _diffrn_orient_refln.hkl 466s Found explicit loop category alias: a for diffrn_orient_refln 466s Target id: geom_contact 466s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 466s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_model_site.symop"][__pi2]!='1_555': 466s continue 466s 466s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 466s 466s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 466s 466s label = ciffile["_model_site.label"][__pi2] 466s 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range3: 466s 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]) 466s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s tran = list( StarList([i,j,k])) 466s bxyz = drel_runtime.drel_add(axyz,tran) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 466s 466s if dradc: 466s continue 466s 466s 466s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 466s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: _diffrn_standard_refln.hkl 466s Found explicit loop category alias: d for diffrn_standard_refln 466s Target id: _cell.vector_a 466s Target id: _refln.f_meas_su 466s Target id: _atom_sites_cartn_transform.mat_11 466s Target id: _refln.phase_calc 466s Target id: _refln.b_meas 466s Target id: geom_bond 466s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 466s 466s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s Target id: _model_site.cartn_xyz 466s Found explicit loop category alias: m for model_site 466s Target id: _diffrn_reflns.limit_max 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _cell.reciprocal_angle_gamma 466s Found explicit loop category alias: c for cell 466s Target id: _model_site.radius_contact 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _cell.reciprocal_vector_c 466s Found explicit loop category alias: c for cell 466s Target id: _cell.volume 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type.number_in_cell 466s Found explicit loop category alias: t for atom_type 466s Target id: _reflns.limit_min 466s Found explicit loop category alias: t for reflns 466s Target id: _refln.sin_theta_over_lambda 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_length_b 466s Target id: _exptl_crystal.f_000 466s Target id: _geom_angle.value 466s Found explicit loop category alias: a for geom_angle 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _space_group.multiplicity 466s Target id: _refln.f_calc 466s Target id: _diffrn_orient_matrix.ubij 466s Found explicit loop category alias: o for diffrn_orient_matrix 466s Target id: _space_group_symop.t 466s Target id: _space_group_symop.id 466s Target id: _geom_hbond.distance_dh 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.convert_uiso_to_uij 466s Found explicit loop category alias: c for cell 466s Target id: _diffrn_reflns.limit_min 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _refine_diff.density_rms 466s Target id: _refine_ls.r_factor_all 466s Target id: geom_angle 466s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d1 = numpy.linalg.norm( v1) 466s 466s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s __loop_range3 = [a for a in __loop_range3 if a > j] 466s for k in __loop_range3: 466s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 466s continue 466s 466s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d2 = numpy.linalg.norm( v2) 466s 466s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 466s continue 466s 466s 466s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 466s 466s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 466s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 466s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: geom_torsion 466s Syntax error at position 1410, line 153139 token =, value = 466s Surrounding text: .atom_site_label_1 = m1.label 466s .atom_site_label_2 *= m2.label 466s .atom_site_label_3 = m3.label 466s 466s Syntax error in method for geom_torsion; leaving as is 466s ("", 'SyntaxError()') 466s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 466s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 466s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 466s tok = call_errorfunc(self.errorfunc, errtoken, self) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 466s r = errorfunc(token) 466s ^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 466s raise SyntaxError 466s None 466s Target id: _geom_contact.distance 466s Found explicit loop category alias: c for geom_contact 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_site.tensor_beta 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_site_aniso.type_symbol 466s Target id: _refln.f_squared_meas 466s Target id: _reflns.limit_max 466s Found explicit loop category alias: t for reflns 466s Target id: _atom_site.fract_xyz 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_sites_cartn_transform.mat_21 466s Target id: _cell.atomic_mass 466s Target id: _cell.reciprocal_angle_alpha 466s Found explicit loop category alias: c for cell 466s Target id: _exptl_crystal.density_diffrn 466s Target id: _model_site.type_symbol 466s Target id: _exptl_crystal_face.hkl 466s Found explicit loop category alias: f for exptl_crystal_face 466s Target id: _cell.reciprocal_vector_b 466s Found explicit loop category alias: c for cell 466s Target id: _refln.d_spacing 466s Target id: _atom_site.type_symbol 466s Target id: _atom_sites_cartn_transform.mat_23 466s Target id: _model_site.fract_xyz 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.vector_c 466s Target id: _refln.f_complex 466s Found explicit loop category alias: r for refln 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type_scat 466s Target id: _atom_site_aniso.matrix_u 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_length_a 466s Target id: _geom_hbond.angle_dha 466s Found explicit loop category alias: a for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_type_scat.dispersion 466s Found explicit loop category alias: s for atom_type_scat 466s Target id: _model_site.adp_eigen_system 466s Target id: _display_colour.rgb 466s Found explicit loop category alias: c for display_colour 466s Target id: _geom_hbond.distance_ha 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refine_diff.density_max 466s Target id: _atom_sites_cartn_transform.mat_12 466s Target id: _model_site.radius_bond 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _refln.f_squared_calc 466s Target id: _cell.orthogonal_matrix 466s Found explicit loop category alias: c for cell 466s Target id: _space_group_symop.seitz_matrix 466s Target id: _atom_sites_cartn_transform.mat_13 466s Target id: _atom_sites_cartn_transform.mat_33 466s Target id: _atom_sites_fract_transform.matrix 466s Found explicit loop category alias: a for atom_sites_fract_transform 466s Target id: _atom_site_aniso.matrix_b 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_orthogonal_matrix 466s Target id: _space_group_symop.rt 466s Target id: _refln.form_factor_table 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_angle_beta 466s Found explicit loop category alias: c for cell 466s Target id: _refln.a_calc 466s Target id: _atom_type_scat.hi_ang_fox_coeffs 466s Found explicit loop category alias: t for atom_type_scat 466s Target id: _space_group_symop.r 466s Target id: _refln.b_calc 466s Target id: _atom_type_scat.dispersion_real 466s Found explicit loop category alias: q for atom_type_scat 466s 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 }"] 466s 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 }"] 466s 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 }"] 466s 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 }'] 466s 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 }'] 466s 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 }"] 466s 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 }'] 466s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 466s def AtomType (s,ciffile): 466s m = len( s) 466s n = 1 466s 466s if m>1 and s[1] not in '0123456789': 466s n = 2 466s 466s 466s if m>2 and s[2] in '+-': 466s n = 3 466s 466s 466s if m>3 and s[3] in '+-': 466s n = 4 466s 466s 466s AtomType = s[0:n] 466s 466s 466s return AtomType 466s 466s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 466s def SymKey (s,ciffile): 466s if s=='.': 466s n = 1 466s 466s else: 466s n = int( s[0]) 466s 466s SymKey = n 466s 466s 466s return SymKey 466s 466s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 466s def SymLat (s,ciffile): 466s if s[0]==' ': 466s v = StarList([5,5,5]) 466s 466s else: 466s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 466s 466s SymLat = numpy.subtract(v,5) 466s 466s 466s return SymLat 466s 466s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 466s def SeitzFromJones (j,ciffile): 466s joneschrs = "123456xyz/,+- " 466s 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') 466s 466s axis = 0 466s 466s sign = 1 466s 466s inum = 0 466s 466s for i in range(0,numpy.subtract(len( j),1)+1,1): 466s c = j[i] 466s if c not in joneschrs: 466s print( 'illegal char in symmetry xyz') 466s 466s 466s if c==' ': 466s continue 466s 466s 466s if c==',': 466s axis = drel_runtime.aug_add(axis,1) 466s inum = 0 466s 466s sign = 1 466s 466s 466s elif c=='+': 466s sign = drel_runtime.drel_dot(+1,1) 466s 466s elif c=='-': 466s sign = drel_runtime.drel_dot(-1,1) 466s 466s elif c=='x': 466s s[axis,0] = sign 466s 466s elif c=='y': 466s s[axis,1] = sign 466s 466s elif c=='z': 466s s[axis,2] = sign 466s 466s else: 466s if inum==0: 466s m = int( c) 466s 466s if inum==1 and c!='/': 466s print( 'illegal num in symmetry xyz') 466s 466s 466s if inum==2: 466s n = int( c) 466s if n==5: 466s print( 'illegal translation in symmetry xyz') 466s 466s 466s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 466s 466s sign = 1 466s 466s 466s 466s inum = drel_runtime.aug_add(inum,1) 466s 466s 466s 466s 466s 466s SeitzFromJones = s 466s 466s 466s return SeitzFromJones 466s 466s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 466s def Closest (v,w,ciffile): 466s d = numpy.subtract(v,w) 466s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 466s 466s Closest = list( [drel_runtime.drel_add(v,t),t]) 466s 466s 466s return Closest 466s 466s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 466s def Symop (n,t,ciffile): 466s d = drel_runtime.drel_add(t,5) 466s 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])) 466s 466s 466s return Symop 466s 466s Set sub_subject to space_group_symop 466s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 466s def SymEquiv (c,x,ciffile): 466s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 466s 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)) 466s 466s 466s return SymEquiv 466s 466s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 466s _chemical_formula.weight: is_value False provide_value False value '132.07' 466s _cell.length_a: is_value False provide_value False value '11.520(12)' 466s _cell.length_b: is_value False provide_value False value '11.210(11)' 466s _cell.length_c: is_value False provide_value False value '4.920(5)' 466s _cell.angle_alpha: is_value False provide_value False value '90.00000' 466s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 466s _cell.angle_gamma: is_value False provide_value False value '90.00000' 466s _cell.volume: is_value False provide_value False value '635.3' 466s _cell.formula_units_z: is_value False provide_value False value '4' 466s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 466s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 466s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 466s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 466s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 466s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 466s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 466s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 466s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 466s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 466s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 466s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 466s _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'] 466s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 466s _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)'] 466s _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)'] 466s _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)'] 466s _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)'] 466s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 466s _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'] 466s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 466s _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)'] 466s _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)'] 466s _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)'] 466s _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)'] 466s _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)'] 466s _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)'] 466s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 466s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 466s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 466s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 466s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 466s 466s _chemical_formula.sum 'C7 H6 O3' 466s _chemical_formula.weight 132.07 466s _symmetry.cell_setting monoclinic 466s _symmetry.space_group_name_H_M P_1_21/a_1 466s _symmetry_space_group_name_Hall -p_2yab 466s loop_ 466s _symmetry_equiv.pos_as_xyz 466s '+x,+y,+z' 466s '1/2-x,1/2+y,-z' 466s '-x,-y,-z' 466s '1/2+x,1/2-y,+z' 466s _cell.length_a 11.520(12) 466s _cell.length_b 11.210(11) 466s _cell.length_c 4.920(5) 466s _cell.angle_alpha 90.00000 466s _cell.angle_beta 90.8331(5) 466s _cell.angle_gamma 90.00000 466s _cell.volume 635.3 466s _cell.formula_units_Z 4 466s _exptl_crystal.density_diffrn 1.444 466s _exptl_crystal.density_meas 1.234 466s _diffrn_radiation.type 'Cu K\a' 466s loop_ 466s _diffrn_radiation_wavelength.id 466s _diffrn_radiation_wavelength.value 466s lambda1 1.5418 466s loop_ 466s _atom_type.symbol 466s _atom_type.oxidation_number 466s _atom_type.atomic_mass 466s _atom_type.number_in_cell 466s O 0 15.999 12 466s C 0 12.011 28 466s H 0 1.008 24 466s loop_ 466s _atom_type_scat.symbol 466s _atom_type_scat.dispersion_real 466s _atom_type_scat.dispersion_imag 466s _atom_type_scat.source 466s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 466s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 466s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 466s loop_ 466s _atom_site.label 466s _atom_site.fract_x 466s _atom_site.fract_y 466s _atom_site.fract_z 466s _atom_site.U_iso_or_equiv 466s _atom_site.adp_type 466s _atom_site.occupancy 466s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 466s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 466s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 466s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 466s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 466s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 466s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 466s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 466s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 466s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 466s loop_ 466s _atom_site_aniso.label 466s _atom_site_aniso.U_11 466s _atom_site_aniso.U_22 466s _atom_site_aniso.U_33 466s _atom_site_aniso.U_12 466s _atom_site_aniso.U_13 466s _atom_site_aniso.U_23 466s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 466s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 466s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 466s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 466s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 466s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 466s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 466s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 466s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 466s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 466s loop_ 466s _model_site.id 466s _model_site.adp_eigen_system 466s [o1 1_555] ? 466s [o2 1_555] ? 466s loop_ 466s _refln.index_h 466s _refln.index_k 466s _refln.index_l 466s _refln.F_meas 466s _refln.F_calc_xtal 466s 0 0 3 26.557 23.993 466s 0 1 1 33.109 32.058 466s 1 1 1 9.008 6.604 466s CIF_CORE3.0.06 is a DDLm dictionary 466s Import mode All applied to following frames 466s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 466s TEMPL_ATTR1.4.08 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 466s COM_VAL1.4.05 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 466s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 466s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 466s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 466s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 466s Doing full dictionary initialisation 466s Target id: _cell.convert_uij_to_betaij 466s Found explicit loop category alias: c for cell 466s Target id: _cell.vector_b 466s Target id: _cell.reciprocal_metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _geom_bond.distance 466s Found explicit loop category alias: b for geom_bond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refln.intensity_calc 466s Target id: _space_group.crystal_system 466s Target id: _cell.reciprocal_vector_a 466s Found explicit loop category alias: c for cell 466s Target id: model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 466s atomlist = list() 466s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 466s 466s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 466s 466s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 466s 466s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 466s 466s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 466s 466s 466s molelist = list() 466s dmin = ciffile['_geom.bond_distance_min'] 466s m = 0 466s n = 0 466s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 466s if m1!=0: 466s continue 466s 466s m = drel_runtime.aug_add(m,1) 466s 466s n = drel_runtime.aug_add(n,1) 466s 466s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 466s 466s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 466s 466s while True: 466s connect = "no" 466s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 466s if m2!=m: 466s continue 466s 466s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 466s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range2: 466s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 466s bxyz,tran = Closest( axyz,a2,ciffile) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 466s 466s if d>dmin and d %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 466s if type not in typelist: 466s typelist = drel_runtime.aug_append(typelist,type) 466s 466s 466s 466s for type in copy(typelist): 466s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 466s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 466s 466s 466s 466s Target id: _refln.a_meas 466s Target id: _refine_ls.f_calc_precision 466s Target id: _atom_site.site_symmetry_multiplicity 466s Found explicit loop category alias: a for atom_site 466s Target id: _cell.metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type_scat.dispersion_imag 466s Found explicit loop category alias: q for atom_type_scat 466s Target id: _diffrn_reflns_transf_matrix.tij 466s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 466s Target id: _diffrn_orient_refln.hkl 466s Found explicit loop category alias: a for diffrn_orient_refln 466s Target id: geom_contact 466s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 466s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_model_site.symop"][__pi2]!='1_555': 466s continue 466s 466s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 466s 466s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 466s 466s label = ciffile["_model_site.label"][__pi2] 466s 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range3: 466s 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]) 466s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s tran = list( StarList([i,j,k])) 466s bxyz = drel_runtime.drel_add(axyz,tran) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 466s 466s if dradc: 466s continue 466s 466s 466s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 466s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: _diffrn_standard_refln.hkl 466s Found explicit loop category alias: d for diffrn_standard_refln 466s Target id: _cell.vector_a 466s Target id: _refln.f_meas_su 466s Target id: _atom_sites_cartn_transform.mat_11 466s Target id: _refln.phase_calc 466s Target id: _refln.b_meas 466s Target id: geom_bond 466s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 466s 466s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s Target id: _model_site.cartn_xyz 466s Found explicit loop category alias: m for model_site 466s Target id: _diffrn_reflns.limit_max 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _cell.reciprocal_angle_gamma 466s Found explicit loop category alias: c for cell 466s Target id: _model_site.radius_contact 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _cell.reciprocal_vector_c 466s Found explicit loop category alias: c for cell 466s Target id: _cell.volume 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type.number_in_cell 466s Found explicit loop category alias: t for atom_type 466s Target id: _reflns.limit_min 466s Found explicit loop category alias: t for reflns 466s Target id: _refln.sin_theta_over_lambda 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_length_b 466s Target id: _exptl_crystal.f_000 466s Target id: _geom_angle.value 466s Found explicit loop category alias: a for geom_angle 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _space_group.multiplicity 466s Target id: _refln.f_calc 466s Target id: _diffrn_orient_matrix.ubij 466s Found explicit loop category alias: o for diffrn_orient_matrix 466s Target id: _space_group_symop.t 466s Target id: _space_group_symop.id 466s Target id: _geom_hbond.distance_dh 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.convert_uiso_to_uij 466s Found explicit loop category alias: c for cell 466s Target id: _diffrn_reflns.limit_min 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _refine_diff.density_rms 466s Target id: _refine_ls.r_factor_all 466s Target id: geom_angle 466s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d1 = numpy.linalg.norm( v1) 466s 466s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s __loop_range3 = [a for a in __loop_range3 if a > j] 466s for k in __loop_range3: 466s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 466s continue 466s 466s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d2 = numpy.linalg.norm( v2) 466s 466s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 466s continue 466s 466s 466s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 466s 466s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 466s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 466s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: geom_torsion 466s Syntax error at position 1410, line 159193 token =, value = 466s Surrounding text: .atom_site_label_1 = m1.label 466s .atom_site_label_2 *= m2.label 466s .atom_site_label_3 = m3.label 466s 466s Syntax error in method for geom_torsion; leaving as is 466s ("", 'SyntaxError()') 466s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 466s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 466s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 466s tok = call_errorfunc(self.errorfunc, errtoken, self) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 466s r = errorfunc(token) 466s ^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 466s raise SyntaxError 466s None 466s Target id: _geom_contact.distance 466s Found explicit loop category alias: c for geom_contact 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_site.tensor_beta 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_site_aniso.type_symbol 466s Target id: _refln.f_squared_meas 466s Target id: _reflns.limit_max 466s Found explicit loop category alias: t for reflns 466s Target id: _atom_site.fract_xyz 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_sites_cartn_transform.mat_21 466s Target id: _cell.atomic_mass 466s Target id: _cell.reciprocal_angle_alpha 466s Found explicit loop category alias: c for cell 466s Target id: _exptl_crystal.density_diffrn 466s Target id: _model_site.type_symbol 466s Target id: _exptl_crystal_face.hkl 466s Found explicit loop category alias: f for exptl_crystal_face 466s Target id: _cell.reciprocal_vector_b 466s Found explicit loop category alias: c for cell 466s Target id: _refln.d_spacing 466s Target id: _atom_site.type_symbol 466s Target id: _atom_sites_cartn_transform.mat_23 466s Target id: _model_site.fract_xyz 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.vector_c 466s Target id: _refln.f_complex 466s Found explicit loop category alias: r for refln 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type_scat 466s Target id: _atom_site_aniso.matrix_u 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_length_a 466s Target id: _geom_hbond.angle_dha 466s Found explicit loop category alias: a for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_type_scat.dispersion 466s Found explicit loop category alias: s for atom_type_scat 466s Target id: _model_site.adp_eigen_system 466s Target id: _display_colour.rgb 466s Found explicit loop category alias: c for display_colour 466s Target id: _geom_hbond.distance_ha 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refine_diff.density_max 466s Target id: _atom_sites_cartn_transform.mat_12 466s Target id: _model_site.radius_bond 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _refln.f_squared_calc 466s Target id: _cell.orthogonal_matrix 466s Found explicit loop category alias: c for cell 466s Target id: _space_group_symop.seitz_matrix 466s Target id: _atom_sites_cartn_transform.mat_13 466s Target id: _atom_sites_cartn_transform.mat_33 466s Target id: _atom_sites_fract_transform.matrix 466s Found explicit loop category alias: a for atom_sites_fract_transform 466s Target id: _atom_site_aniso.matrix_b 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_orthogonal_matrix 466s Target id: _space_group_symop.rt 466s Target id: _refln.form_factor_table 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_angle_beta 466s Found explicit loop category alias: c for cell 466s Target id: _refln.a_calc 466s Target id: _atom_type_scat.hi_ang_fox_coeffs 466s Found explicit loop category alias: t for atom_type_scat 466s Target id: _space_group_symop.r 466s Target id: _refln.b_calc 466s Target id: _atom_type_scat.dispersion_real 466s Found explicit loop category alias: q for atom_type_scat 466s 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 }"] 466s 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 }"] 466s 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 }"] 466s 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 }'] 466s 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 }'] 466s 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 }"] 466s 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 }'] 466s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 466s def AtomType (s,ciffile): 466s m = len( s) 466s n = 1 466s 466s if m>1 and s[1] not in '0123456789': 466s n = 2 466s 466s 466s if m>2 and s[2] in '+-': 466s n = 3 466s 466s 466s if m>3 and s[3] in '+-': 466s n = 4 466s 466s 466s AtomType = s[0:n] 466s 466s 466s return AtomType 466s 466s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 466s def SymKey (s,ciffile): 466s if s=='.': 466s n = 1 466s 466s else: 466s n = int( s[0]) 466s 466s SymKey = n 466s 466s 466s return SymKey 466s 466s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 466s def SymLat (s,ciffile): 466s if s[0]==' ': 466s v = StarList([5,5,5]) 466s 466s else: 466s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 466s 466s SymLat = numpy.subtract(v,5) 466s 466s 466s return SymLat 466s 466s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 466s def SeitzFromJones (j,ciffile): 466s joneschrs = "123456xyz/,+- " 466s 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') 466s 466s axis = 0 466s 466s sign = 1 466s 466s inum = 0 466s 466s for i in range(0,numpy.subtract(len( j),1)+1,1): 466s c = j[i] 466s if c not in joneschrs: 466s print( 'illegal char in symmetry xyz') 466s 466s 466s if c==' ': 466s continue 466s 466s 466s if c==',': 466s axis = drel_runtime.aug_add(axis,1) 466s inum = 0 466s 466s sign = 1 466s 466s 466s elif c=='+': 466s sign = drel_runtime.drel_dot(+1,1) 466s 466s elif c=='-': 466s sign = drel_runtime.drel_dot(-1,1) 466s 466s elif c=='x': 466s s[axis,0] = sign 466s 466s elif c=='y': 466s s[axis,1] = sign 466s 466s elif c=='z': 466s s[axis,2] = sign 466s 466s else: 466s if inum==0: 466s m = int( c) 466s 466s if inum==1 and c!='/': 466s print( 'illegal num in symmetry xyz') 466s 466s 466s if inum==2: 466s n = int( c) 466s if n==5: 466s print( 'illegal translation in symmetry xyz') 466s 466s 466s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 466s 466s sign = 1 466s 466s 466s 466s inum = drel_runtime.aug_add(inum,1) 466s 466s 466s 466s 466s 466s SeitzFromJones = s 466s 466s 466s return SeitzFromJones 466s 466s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 466s def Closest (v,w,ciffile): 466s d = numpy.subtract(v,w) 466s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 466s 466s Closest = list( [drel_runtime.drel_add(v,t),t]) 466s 466s 466s return Closest 466s 466s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 466s def Symop (n,t,ciffile): 466s d = drel_runtime.drel_add(t,5) 466s 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])) 466s 466s 466s return Symop 466s 466s Set sub_subject to space_group_symop 466s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 466s def SymEquiv (c,x,ciffile): 466s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 466s 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)) 466s 466s 466s return SymEquiv 466s 466s demo_dic0.1.1 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 466s Doing full dictionary initialisation 466s Target id: simple_array_axis 466s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 466s seen_sets = list() 466s seen_axes = list() 466s coupled_sets = list() 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 466s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 466s 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 466s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 466s 466s else: 466s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 466s 466s 466s 466s coupled_axes = list() 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 466s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 466s 466s 466s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_axis.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 466s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 466s 466s 466s 466s 466s Target id: _axis.vector[2] 466s Target id: diffrn_scan_simple_frames 466s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 466s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_scan_array_data.scan_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 466s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 466s __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)]]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 466s __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))])]}) 466s 466s 466s 466s 466s Target id: _diffrn_data_frame.key 466s Found explicit loop category alias: ddf for diffrn_data_frame 466s Target id: _axis.offset 466s Target id: _full_frame.scan_id 466s Target id: diffrn_scan_frame 466s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 466s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 466s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 466s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 466s 466s 466s 466s Target id: _diffrn_scan_frame.key 466s Target id: _full_frame.id 466s Target id: _diffrn_detector_element.key 466s Target id: _full_frame.frame_id 466s Target id: _diffrn_scan.number_of_scanned_axes 466s Found explicit loop category alias: ds for diffrn_scan 466s Target id: _scan_array_data.array_data 466s Found explicit loop category alias: sad for scan_array_data 466s Set sub_subject to diffrn_scan 466s Set sub_subject to diffrn_scan_frame 466s Set sub_subject to full_frame 466s Set sub_subject to array_data 466s Target id: _diffrn_data_frame.detector_element_key 466s Target id: _axis.vector[3] 466s Target id: array_data 466s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 466s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 466s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 466s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 466s 466s 466s 466s 466s Target id: _simple_array_axis.offset_convention2 466s Found explicit loop category alias: saa for simple_array_axis 466s Target id: _array_structure_list_axis.id 466s Target id: _array_structure_list.id 466s Target id: _axis.vector_convention2 466s Target id: _axis.vector 466s Target id: _axis.offset_convention2 466s Target id: _diffrn_scan_simple.axis_id 466s Found explicit loop category alias: dss for diffrn_scan_simple 466s Target id: simple_data_axis 466s Set sub_subject to diffrn_scan 466s Set sub_subject to full_frame 466s Set sub_subject to diffrn_scan_simple 466s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 466s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_scan_array_data.scan_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 466s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 466s 466s frame_key = StarList([scan_id,one_frame_id]) 466s 466s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 466s 466s maxprec = 0 466s 466s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list.array_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 466s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 466s precedence = ciffile["_array_structure_list.precedence"][__pi2] 466s 466s maxprec = max( StarList([maxprec,precedence])) 466s 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for __pi3 in __loop_range3: 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 466s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 466s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 466s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 466s 466s 466s 466s 466s 466s 466s 466s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 466s __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')]}) 466s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 466s 466s 466s 466s 466s Target id: _diffrn_scan_axis.key 466s Target id: scan_array_data 466s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 466s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 466s 466s 466s 466s Target id: _simple_array_axis.vector_convention2 466s Found explicit loop category alias: saa for simple_array_axis 466s Target id: _axis.key 466s Target id: _axis.vector[1] 466s Target id: _diffrn_scan.number_of_detectors 466s Target id: _diffrn_scan.frame_id_start 466s Found explicit loop category alias: ds for diffrn_scan 466s Target id: _diffrn_scan_simple_frames.id 466s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 466s Target id: _diffrn_detector_monolithic_element.key 466s Target id: _diffrn_detector.number_of_elements 466s Found explicit loop category alias: dd for diffrn_detector 466s All recursive calls will set allow_defaults to False 466s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 466s Aliases for _diffrn_detector_monolithic_element.key: [] 466s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 466s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 466s Aliases for _diffrn_detector_monolithic.id: [] 466s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 466s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 466s Aliases for _diffrn_detector.number_of_elements: [] 466s Executing function for _diffrn_detector.number_of_elements: 466s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 466s Function passed variables 'adscq210-sn457' 466s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'} 466s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 466s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 466s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 466s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 466s _diffrn_detector.diffrn_id: is_value False provide_value False value ['DS1'] 466s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 466s Turning [1] into string 466s 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']} 466s Set _diffrn_detector.number_of_elements to derived value [1] 466s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s Source dataname set: {'diffrn_id', 'number_of_elements', 'gain_setting', 'description', 'make', 'layer_thickness', 'id', 'number_of_axes'} 466s Target dataname set: {'id'} 466s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 466s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 466s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s 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']} 466s Fixing item order for ['_diffrn_detector_monolithic.id'] 466s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 466s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 466s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 466s Aliases for _diffrn_detector_element.key: [] 466s Executing function for _diffrn_detector_element.key: 466s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 466s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 466s Function passed variables 'element1' 'adscq210-sn457' 466s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 466s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 466s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 466s 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']} 466s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 466s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s Source dataname set: {'key', 'reference_center_slow', 'detector_id', 'reference_center_units', 'id', 'reference_center_fast'} 466s Target dataname set: {'id', 'detector_id', 'key'} 466s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 466s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 466s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 466s Source dataname set: {'id'} 466s Target dataname set: {'id', 'detector_id', 'key'} 466s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 466s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 466s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 466s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 466s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 466s 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']} 466s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 466s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 466s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s 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']} 466s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 466s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s 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']} 466s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 466s **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']} 466s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 466s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 466s p,q = ['ADSCQ210-SN457'] 466s [['element1', 'adscq210-sn457']] 466s CIF_CORE3.0.06 is a DDLm dictionary 466s Import mode All applied to following frames 466s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 466s TEMPL_ATTR1.4.08 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 466s COM_VAL1.4.05 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 466s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 466s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 466s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 466s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 466s Doing full dictionary initialisation 466s Target id: _cell.convert_uij_to_betaij 466s Found explicit loop category alias: c for cell 466s Target id: _cell.vector_b 466s Target id: _cell.reciprocal_metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _geom_bond.distance 466s Found explicit loop category alias: b for geom_bond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refln.intensity_calc 466s Target id: _space_group.crystal_system 466s Target id: _cell.reciprocal_vector_a 466s Found explicit loop category alias: c for cell 466s Target id: model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 466s atomlist = list() 466s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 466s 466s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 466s 466s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 466s 466s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 466s 466s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 466s 466s 466s molelist = list() 466s dmin = ciffile['_geom.bond_distance_min'] 466s m = 0 466s n = 0 466s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 466s if m1!=0: 466s continue 466s 466s m = drel_runtime.aug_add(m,1) 466s 466s n = drel_runtime.aug_add(n,1) 466s 466s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 466s 466s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 466s 466s while True: 466s connect = "no" 466s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 466s if m2!=m: 466s continue 466s 466s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 466s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range2: 466s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 466s bxyz,tran = Closest( axyz,a2,ciffile) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 466s 466s if d>dmin and d %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 466s if type not in typelist: 466s typelist = drel_runtime.aug_append(typelist,type) 466s 466s 466s 466s for type in copy(typelist): 466s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 466s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 466s 466s 466s 466s Target id: _refln.a_meas 466s Target id: _refine_ls.f_calc_precision 466s Target id: _atom_site.site_symmetry_multiplicity 466s Found explicit loop category alias: a for atom_site 466s Target id: _cell.metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type_scat.dispersion_imag 466s Found explicit loop category alias: q for atom_type_scat 466s Target id: _diffrn_reflns_transf_matrix.tij 466s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 466s Target id: _diffrn_orient_refln.hkl 466s Found explicit loop category alias: a for diffrn_orient_refln 466s Target id: geom_contact 466s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 466s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_model_site.symop"][__pi2]!='1_555': 466s continue 466s 466s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 466s 466s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 466s 466s label = ciffile["_model_site.label"][__pi2] 466s 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range3: 466s 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]) 466s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s tran = list( StarList([i,j,k])) 466s bxyz = drel_runtime.drel_add(axyz,tran) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 466s 466s if dradc: 466s continue 466s 466s 466s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 466s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: _diffrn_standard_refln.hkl 466s Found explicit loop category alias: d for diffrn_standard_refln 466s Target id: _cell.vector_a 466s Target id: _refln.f_meas_su 466s Target id: _atom_sites_cartn_transform.mat_11 466s Target id: _refln.phase_calc 466s Target id: _refln.b_meas 466s Target id: geom_bond 466s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 466s 466s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s Target id: _model_site.cartn_xyz 466s Found explicit loop category alias: m for model_site 466s Target id: _diffrn_reflns.limit_max 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _cell.reciprocal_angle_gamma 466s Found explicit loop category alias: c for cell 466s Target id: _model_site.radius_contact 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _cell.reciprocal_vector_c 466s Found explicit loop category alias: c for cell 466s Target id: _cell.volume 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type.number_in_cell 466s Found explicit loop category alias: t for atom_type 466s Target id: _reflns.limit_min 466s Found explicit loop category alias: t for reflns 466s Target id: _refln.sin_theta_over_lambda 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_length_b 466s Target id: _exptl_crystal.f_000 466s Target id: _geom_angle.value 466s Found explicit loop category alias: a for geom_angle 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _space_group.multiplicity 466s Target id: _refln.f_calc 466s Target id: _diffrn_orient_matrix.ubij 466s Found explicit loop category alias: o for diffrn_orient_matrix 466s Target id: _space_group_symop.t 466s Target id: _space_group_symop.id 466s Target id: _geom_hbond.distance_dh 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.convert_uiso_to_uij 466s Found explicit loop category alias: c for cell 466s Target id: _diffrn_reflns.limit_min 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _refine_diff.density_rms 466s Target id: _refine_ls.r_factor_all 466s Target id: geom_angle 466s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d1 = numpy.linalg.norm( v1) 466s 466s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s __loop_range3 = [a for a in __loop_range3 if a > j] 466s for k in __loop_range3: 466s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 466s continue 466s 466s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d2 = numpy.linalg.norm( v2) 466s 466s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 466s continue 466s 466s 466s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 466s 466s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 466s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 466s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: geom_torsion 466s Syntax error at position 1410, line 165914 token =, value = 466s Surrounding text: .atom_site_label_1 = m1.label 466s .atom_site_label_2 *= m2.label 466s .atom_site_label_3 = m3.label 466s 466s Syntax error in method for geom_torsion; leaving as is 466s ("", 'SyntaxError()') 466s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 466s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 466s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 466s tok = call_errorfunc(self.errorfunc, errtoken, self) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 466s r = errorfunc(token) 466s ^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 466s raise SyntaxError 466s None 466s Target id: _geom_contact.distance 466s Found explicit loop category alias: c for geom_contact 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_site.tensor_beta 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_site_aniso.type_symbol 466s Target id: _refln.f_squared_meas 466s Target id: _reflns.limit_max 466s Found explicit loop category alias: t for reflns 466s Target id: _atom_site.fract_xyz 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_sites_cartn_transform.mat_21 466s Target id: _cell.atomic_mass 466s Target id: _cell.reciprocal_angle_alpha 466s Found explicit loop category alias: c for cell 466s Target id: _exptl_crystal.density_diffrn 466s Target id: _model_site.type_symbol 466s Target id: _exptl_crystal_face.hkl 466s Found explicit loop category alias: f for exptl_crystal_face 466s Target id: _cell.reciprocal_vector_b 466s Found explicit loop category alias: c for cell 466s Target id: _refln.d_spacing 466s Target id: _atom_site.type_symbol 466s Target id: _atom_sites_cartn_transform.mat_23 466s Target id: _model_site.fract_xyz 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.vector_c 466s Target id: _refln.f_complex 466s Found explicit loop category alias: r for refln 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type_scat 466s Target id: _atom_site_aniso.matrix_u 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_length_a 466s Target id: _geom_hbond.angle_dha 466s Found explicit loop category alias: a for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_type_scat.dispersion 466s Found explicit loop category alias: s for atom_type_scat 466s Target id: _model_site.adp_eigen_system 466s Target id: _display_colour.rgb 466s Found explicit loop category alias: c for display_colour 466s Target id: _geom_hbond.distance_ha 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refine_diff.density_max 466s Target id: _atom_sites_cartn_transform.mat_12 466s Target id: _model_site.radius_bond 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _refln.f_squared_calc 466s Target id: _cell.orthogonal_matrix 466s Found explicit loop category alias: c for cell 466s Target id: _space_group_symop.seitz_matrix 466s Target id: _atom_sites_cartn_transform.mat_13 466s Target id: _atom_sites_cartn_transform.mat_33 466s Target id: _atom_sites_fract_transform.matrix 466s Found explicit loop category alias: a for atom_sites_fract_transform 466s Target id: _atom_site_aniso.matrix_b 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_orthogonal_matrix 466s Target id: _space_group_symop.rt 466s Target id: _refln.form_factor_table 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_angle_beta 466s Found explicit loop category alias: c for cell 466s Target id: _refln.a_calc 466s Target id: _atom_type_scat.hi_ang_fox_coeffs 466s Found explicit loop category alias: t for atom_type_scat 466s Target id: _space_group_symop.r 466s Target id: _refln.b_calc 466s Target id: _atom_type_scat.dispersion_real 466s Found explicit loop category alias: q for atom_type_scat 466s 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 }"] 466s 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 }"] 466s 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 }"] 466s 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 }'] 466s 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 }'] 466s 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 }"] 466s 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 }'] 466s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 466s def AtomType (s,ciffile): 466s m = len( s) 466s n = 1 466s 466s if m>1 and s[1] not in '0123456789': 466s n = 2 466s 466s 466s if m>2 and s[2] in '+-': 466s n = 3 466s 466s 466s if m>3 and s[3] in '+-': 466s n = 4 466s 466s 466s AtomType = s[0:n] 466s 466s 466s return AtomType 466s 466s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 466s def SymKey (s,ciffile): 466s if s=='.': 466s n = 1 466s 466s else: 466s n = int( s[0]) 466s 466s SymKey = n 466s 466s 466s return SymKey 466s 466s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 466s def SymLat (s,ciffile): 466s if s[0]==' ': 466s v = StarList([5,5,5]) 466s 466s else: 466s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 466s 466s SymLat = numpy.subtract(v,5) 466s 466s 466s return SymLat 466s 466s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 466s def SeitzFromJones (j,ciffile): 466s joneschrs = "123456xyz/,+- " 466s 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') 466s 466s axis = 0 466s 466s sign = 1 466s 466s inum = 0 466s 466s for i in range(0,numpy.subtract(len( j),1)+1,1): 466s c = j[i] 466s if c not in joneschrs: 466s print( 'illegal char in symmetry xyz') 466s 466s 466s if c==' ': 466s continue 466s 466s 466s if c==',': 466s axis = drel_runtime.aug_add(axis,1) 466s inum = 0 466s 466s sign = 1 466s 466s 466s elif c=='+': 466s sign = drel_runtime.drel_dot(+1,1) 466s 466s elif c=='-': 466s sign = drel_runtime.drel_dot(-1,1) 466s 466s elif c=='x': 466s s[axis,0] = sign 466s 466s elif c=='y': 466s s[axis,1] = sign 466s 466s elif c=='z': 466s s[axis,2] = sign 466s 466s else: 466s if inum==0: 466s m = int( c) 466s 466s if inum==1 and c!='/': 466s print( 'illegal num in symmetry xyz') 466s 466s 466s if inum==2: 466s n = int( c) 466s if n==5: 466s print( 'illegal translation in symmetry xyz') 466s 466s 466s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 466s 466s sign = 1 466s 466s 466s 466s inum = drel_runtime.aug_add(inum,1) 466s 466s 466s 466s 466s 466s SeitzFromJones = s 466s 466s 466s return SeitzFromJones 466s 466s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 466s def Closest (v,w,ciffile): 466s d = numpy.subtract(v,w) 466s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 466s 466s Closest = list( [drel_runtime.drel_add(v,t),t]) 466s 466s 466s return Closest 466s 466s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 466s def Symop (n,t,ciffile): 466s d = drel_runtime.drel_add(t,5) 466s 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])) 466s 466s 466s return Symop 466s 466s Set sub_subject to space_group_symop 466s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 466s def SymEquiv (c,x,ciffile): 466s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 466s 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)) 466s 466s 466s return SymEquiv 466s 466s CIF_CORE3.0.06 is a DDLm dictionary 466s Import mode All applied to following frames 466s ['_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_13', '_cell.length_a_su', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_2', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_12', '_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site.cartn_z_su', '_refln.index_k', '_diffrn_reflns.limit_h_max', '_cell.length_c', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_1', '_atom_site.cartn_y', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_32', '_geom_torsion.site_symmetry_1', '_diffrn_refln.index_k', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_2', '_atom_type_scat.dispersion_imag_cu', '_geom_hbond.atom_site_label_a', '_diffrn_reflns.limit_k_max', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_22', '_atom_sites_cartn_transform.mat_22', '_atom_type.radius_bond', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_4', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_site_aniso.u_11_su', '_reflns.limit_k_max', '_geom_torsion.atom_site_label_3', '_exptl_crystal_face.diffr_phi', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_32', '_display_colour.hue', '_geom_angle.site_symmetry_2', '_atom_site_aniso.u_23', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_22', '_cell_measurement_refln.index_l', '_diffrn_refln.counts_peak', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_2', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_net', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_theta', '_atom_site.label_component_0', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_z_su', '_atom_site_aniso.b_33', '_atom_type.atomic_mass', '_diffrn_orient_refln.angle_omega', '_atom_site.label_component_5', '_display_colour.blue', '_exptl_crystal_face.index_k', '_cell_measurement_refln.index_h', '_geom_bond.site_symmetry_2', '_exptl_crystal_appearance.hue', '_atom_sites_fract_transform.vec_3', '_geom_bond.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.21', '_atom_type.atomic_number', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_k', '_geom_contact.site_symmetry_2', '_atom_site.cartn_x_su', '_diffrn_standard_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_11', '_atom_site_aniso.u_33', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_geom_hbond.site_symmetry_a', '_diffrn_reflns.limit_h_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_21', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_exptl_crystal_face.diffr_kappa', '_reflns.limit_h_min', '_atom_site_aniso.u_12_su', '_cell.length_a', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_reflns.limit_h_max', '_atom_site_aniso.u_22', '_cell.length_b_su', '_atom_site.fract_z', '_atom_type.electron_count', '_cell.angle_gamma', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_matrix.ub_33', '_space_group.name_h-m_ref', '_atom_site.fract_y', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_22_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_l_min', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.index_l', '_atom_site.label_component_1', '_geom_contact.atom_site_label_1', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_11', '_atom_site.fract_x', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.mat_12', '_display_colour.red', '_geom_angle.atom_site_label_3', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_22', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_bg_2', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_3', '_cell_measurement_refln.index_k', '_geom_hbond.site_symmetry_h', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_1', '_diffrn_source.target', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23_su', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma_su', '_cell.angle_beta_su', '_geom_angle.atom_site_label_1', '_atom_type.display_colour', '_atom_site.label', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 466s TEMPL_ATTR1.4.08 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_attr.cif to cached dictionaries 466s COM_VAL1.4.05 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:[] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{} 466s Added file:///tmp/autopkgtest.QgjxGb/build.SgM/src/dictionaries/templ_enum.cif to cached dictionaries 466s Loopable cats:['citation_editor', 'model_site', 'space_group_symop', 'space_group_generator', 'refine_ls_class', 'diffrn_scale_group', 'refln', 'atom_site', 'journal_index', 'atom_type', 'chemical_conn_atom', 'geom_contact', 'geom_bond', 'exptl_crystal_face', 'publ_author', 'citation', 'audit_contact_author', 'publ_manuscript_incl_extra', 'publ_body', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'geom_angle', 'geom_torsion', 'diffrn_reflns_class', 'atom_type_scat', 'reflns_scale', 'diffrn_standard_refln', 'display_colour', 'diffrn_attenuator', 'reflns_shell', 'diffrn_refln', 'chemical_conn_bond', 'space_group_wyckoff', 'citation_author', 'reflns_class', 'cell_measurement_refln', 'diffrn_orient_refln', 'valence_ref', 'valence_param', 'publ_contact_author', 'audit_link', 'geom_hbond', 'audit_author'] 466s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 466s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('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', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1']} 466s Keys for categories{'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_symop': [['_space_group_symop.id']], 'space_group_generator': [['_space_group_generator.key']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], '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']], 'publ_author': [['_publ_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_body': [['_publ_body.label']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], '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']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'reflns_class': [['_reflns_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_link': [['_audit_link.block_code']], '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']], 'audit_author': [['_audit_author.name']]} 466s Doing full dictionary initialisation 466s Target id: _cell.convert_uij_to_betaij 466s Found explicit loop category alias: c for cell 466s Target id: _cell.vector_b 466s Target id: _cell.reciprocal_metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _geom_bond.distance 466s Found explicit loop category alias: b for geom_bond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refln.intensity_calc 466s Target id: _space_group.crystal_system 466s Target id: _cell.reciprocal_vector_a 466s Found explicit loop category alias: c for cell 466s Target id: model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 466s atomlist = list() 466s __pyallitems = {'_atom_site.label_component_6', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.restraints', '_atom_site.fract_x', '_atom_site.description', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.tensor_beta', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_11_su', '_atom_site.label_component_3', '_atom_site.calc_attached_atom', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_33', '_atom_site.Cartn_x_su', '_atom_site.calc_flag', '_atom_site.site_symmetry_order', '_atom_site.chemical_conn_number', '_atom_site.disorder_assembly', '_atom_site_aniso.U_13', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.fract_z', '_atom_site.label_component_5', '_atom_site.occupancy', '_atom_site.Cartn_x', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.attached_hydrogens', '_atom_site.B_iso_or_equiv', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site.fract_y_su', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.U_iso_or_equiv'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 466s 466s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 466s 466s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 466s 466s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 466s 466s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 466s 466s 466s molelist = list() 466s dmin = ciffile['_geom.bond_distance_min'] 466s m = 0 466s n = 0 466s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 466s if m1!=0: 466s continue 466s 466s m = drel_runtime.aug_add(m,1) 466s 466s n = drel_runtime.aug_add(n,1) 466s 466s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 466s 466s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 466s 466s while True: 466s connect = "no" 466s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 466s if m2!=m: 466s continue 466s 466s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 466s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range2: 466s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 466s bxyz,tran = Closest( axyz,a2,ciffile) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 466s 466s if d>dmin and d %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_atom_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 466s if type not in typelist: 466s typelist = drel_runtime.aug_append(typelist,type) 466s 466s 466s 466s for type in copy(typelist): 466s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 466s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 466s 466s 466s 466s Target id: _refln.a_meas 466s Target id: _refine_ls.f_calc_precision 466s Target id: _atom_site.site_symmetry_multiplicity 466s Found explicit loop category alias: a for atom_site 466s Target id: _cell.metric_tensor 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type_scat.dispersion_imag 466s Found explicit loop category alias: q for atom_type_scat 466s Target id: _diffrn_reflns_transf_matrix.tij 466s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 466s Target id: _diffrn_orient_refln.hkl 466s Found explicit loop category alias: a for diffrn_orient_refln 466s Target id: geom_contact 466s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 466s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_model_site.symop"][__pi2]!='1_555': 466s continue 466s 466s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 466s 466s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 466s 466s label = ciffile["_model_site.label"][__pi2] 466s 466s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_space_group_symop.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for ns in __loop_range3: 466s 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]) 466s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 466s tran = list( StarList([i,j,k])) 466s bxyz = drel_runtime.drel_add(axyz,tran) 466s 466s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 466s 466s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 466s 466s if dradc: 466s continue 466s 466s 466s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 466s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 466s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 466s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: _diffrn_standard_refln.hkl 466s Found explicit loop category alias: d for diffrn_standard_refln 466s Target id: _cell.vector_a 466s Target id: _refln.f_meas_su 466s Target id: _atom_sites_cartn_transform.mat_11 466s Target id: _refln.phase_calc 466s Target id: _refln.b_meas 466s Target id: geom_bond 466s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 466s 466s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 466s 466s 466s 466s 466s 466s 466s Target id: _model_site.cartn_xyz 466s Found explicit loop category alias: m for model_site 466s Target id: _diffrn_reflns.limit_max 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _cell.reciprocal_angle_gamma 466s Found explicit loop category alias: c for cell 466s Target id: _model_site.radius_contact 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _cell.reciprocal_vector_c 466s Found explicit loop category alias: c for cell 466s Target id: _cell.volume 466s Found explicit loop category alias: c for cell 466s Target id: _atom_type.number_in_cell 466s Found explicit loop category alias: t for atom_type 466s Target id: _reflns.limit_min 466s Found explicit loop category alias: t for reflns 466s Target id: _refln.sin_theta_over_lambda 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_length_b 466s Target id: _exptl_crystal.f_000 466s Target id: _geom_angle.value 466s Found explicit loop category alias: a for geom_angle 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _space_group.multiplicity 466s Target id: _refln.f_calc 466s Target id: _diffrn_orient_matrix.ubij 466s Found explicit loop category alias: o for diffrn_orient_matrix 466s Target id: _space_group_symop.t 466s Target id: _space_group_symop.id 466s Target id: _geom_hbond.distance_dh 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.convert_uiso_to_uij 466s Found explicit loop category alias: c for cell 466s Target id: _diffrn_reflns.limit_min 466s Found explicit loop category alias: t for diffrn_reflns 466s Target id: _refine_diff.density_rms 466s Target id: _refine_ls.r_factor_all 466s Target id: geom_angle 466s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 466s dmin = ciffile['_geom.bond_distance_min'] 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for i in __loop_range1: 466s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for j in __loop_range2: 466s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 466s continue 466s 466s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d1 = numpy.linalg.norm( v1) 466s 466s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 466s continue 466s 466s 466s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 466s 466s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.symop', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.label', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.Cartn_xyz'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_model_site.label'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s __loop_range3 = [a for a in __loop_range3 if a > j] 466s for k in __loop_range3: 466s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 466s continue 466s 466s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 466s 466s d2 = numpy.linalg.norm( v2) 466s 466s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 466s continue 466s 466s 466s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 466s 466s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 466s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 466s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 466s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 466s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 466s 466s 466s 466s 466s 466s 466s 466s 466s Target id: geom_torsion 466s Syntax error at position 1410, line 171968 token =, value = 466s Surrounding text: .atom_site_label_1 = m1.label 466s .atom_site_label_2 *= m2.label 466s .atom_site_label_3 = m3.label 466s 466s Syntax error in method for geom_torsion; leaving as is 466s ("", 'SyntaxError()') 466s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 466s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 466s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 466s tok = call_errorfunc(self.errorfunc, errtoken, self) 466s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 466s r = errorfunc(token) 466s ^^^^^^^^^^^^^^^^ 466s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 466s raise SyntaxError 466s None 466s Target id: _geom_contact.distance 466s Found explicit loop category alias: c for geom_contact 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_site.tensor_beta 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_site_aniso.type_symbol 466s Target id: _refln.f_squared_meas 466s Target id: _reflns.limit_max 466s Found explicit loop category alias: t for reflns 466s Target id: _atom_site.fract_xyz 466s Found explicit loop category alias: a for atom_site 466s Target id: _atom_sites_cartn_transform.mat_21 466s Target id: _cell.atomic_mass 466s Target id: _cell.reciprocal_angle_alpha 466s Found explicit loop category alias: c for cell 466s Target id: _exptl_crystal.density_diffrn 466s Target id: _model_site.type_symbol 466s Target id: _exptl_crystal_face.hkl 466s Found explicit loop category alias: f for exptl_crystal_face 466s Target id: _cell.reciprocal_vector_b 466s Found explicit loop category alias: c for cell 466s Target id: _refln.d_spacing 466s Target id: _atom_site.type_symbol 466s Target id: _atom_sites_cartn_transform.mat_23 466s Target id: _model_site.fract_xyz 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _cell.vector_c 466s Target id: _refln.f_complex 466s Found explicit loop category alias: r for refln 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type_scat 466s Target id: _atom_site_aniso.matrix_u 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_length_a 466s Target id: _geom_hbond.angle_dha 466s Found explicit loop category alias: a for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _atom_type_scat.dispersion 466s Found explicit loop category alias: s for atom_type_scat 466s Target id: _model_site.adp_eigen_system 466s Target id: _display_colour.rgb 466s Found explicit loop category alias: c for display_colour 466s Target id: _geom_hbond.distance_ha 466s Found explicit loop category alias: g for geom_hbond 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_site 466s Target id: _refine_diff.density_max 466s Target id: _atom_sites_cartn_transform.mat_12 466s Target id: _model_site.radius_bond 466s Found explicit loop category alias: m for model_site 466s Found category used as item tag: subscribing 466s Set sub_subject to atom_type 466s Target id: _refln.f_squared_calc 466s Target id: _cell.orthogonal_matrix 466s Found explicit loop category alias: c for cell 466s Target id: _space_group_symop.seitz_matrix 466s Target id: _atom_sites_cartn_transform.mat_13 466s Target id: _atom_sites_cartn_transform.mat_33 466s Target id: _atom_sites_fract_transform.matrix 466s Found explicit loop category alias: a for atom_sites_fract_transform 466s Target id: _atom_site_aniso.matrix_b 466s Found explicit loop category alias: a for atom_site_aniso 466s Target id: _cell.reciprocal_orthogonal_matrix 466s Target id: _space_group_symop.rt 466s Target id: _refln.form_factor_table 466s Found explicit loop category alias: r for refln 466s Target id: _cell.reciprocal_angle_beta 466s Found explicit loop category alias: c for cell 466s Target id: _refln.a_calc 466s Target id: _atom_type_scat.hi_ang_fox_coeffs 466s Found explicit loop category alias: t for atom_type_scat 466s Target id: _space_group_symop.r 466s Target id: _refln.b_calc 466s Target id: _atom_type_scat.dispersion_real 466s Found explicit loop category alias: q for atom_type_scat 466s 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 }"] 466s 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 }"] 466s 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 }"] 466s 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 }'] 466s 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 }'] 466s 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 }"] 466s 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 }'] 466s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 466s def AtomType (s,ciffile): 466s m = len( s) 466s n = 1 466s 466s if m>1 and s[1] not in '0123456789': 466s n = 2 466s 466s 466s if m>2 and s[2] in '+-': 466s n = 3 466s 466s 466s if m>3 and s[3] in '+-': 466s n = 4 466s 466s 466s AtomType = s[0:n] 466s 466s 466s return AtomType 466s 466s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 466s def SymKey (s,ciffile): 466s if s=='.': 466s n = 1 466s 466s else: 466s n = int( s[0]) 466s 466s SymKey = n 466s 466s 466s return SymKey 466s 466s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 466s def SymLat (s,ciffile): 466s if s[0]==' ': 466s v = StarList([5,5,5]) 466s 466s else: 466s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 466s 466s SymLat = numpy.subtract(v,5) 466s 466s 466s return SymLat 466s 466s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 466s def SeitzFromJones (j,ciffile): 466s joneschrs = "123456xyz/,+- " 466s 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') 466s 466s axis = 0 466s 466s sign = 1 466s 466s inum = 0 466s 466s for i in range(0,numpy.subtract(len( j),1)+1,1): 466s c = j[i] 466s if c not in joneschrs: 466s print( 'illegal char in symmetry xyz') 466s 466s 466s if c==' ': 466s continue 466s 466s 466s if c==',': 466s axis = drel_runtime.aug_add(axis,1) 466s inum = 0 466s 466s sign = 1 466s 466s 466s elif c=='+': 466s sign = drel_runtime.drel_dot(+1,1) 466s 466s elif c=='-': 466s sign = drel_runtime.drel_dot(-1,1) 466s 466s elif c=='x': 466s s[axis,0] = sign 466s 466s elif c=='y': 466s s[axis,1] = sign 466s 466s elif c=='z': 466s s[axis,2] = sign 466s 466s else: 466s if inum==0: 466s m = int( c) 466s 466s if inum==1 and c!='/': 466s print( 'illegal num in symmetry xyz') 466s 466s 466s if inum==2: 466s n = int( c) 466s if n==5: 466s print( 'illegal translation in symmetry xyz') 466s 466s 466s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 466s 466s sign = 1 466s 466s 466s 466s inum = drel_runtime.aug_add(inum,1) 466s 466s 466s 466s 466s 466s SeitzFromJones = s 466s 466s 466s return SeitzFromJones 466s 466s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 466s def Closest (v,w,ciffile): 466s d = numpy.subtract(v,w) 466s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 466s 466s Closest = list( [drel_runtime.drel_add(v,t),t]) 466s 466s 466s return Closest 466s 466s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 466s def Symop (n,t,ciffile): 466s d = drel_runtime.drel_add(t,5) 466s 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])) 466s 466s 466s return Symop 466s 466s Set sub_subject to space_group_symop 466s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 466s def SymEquiv (c,x,ciffile): 466s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 466s 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)) 466s 466s 466s return SymEquiv 466s 466s demo_dic0.1.1 is a DDLm dictionary 466s Import mode All applied to following frames 466s [] 466s Loopable cats:['simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_radiation_wavelength', 'diffrn_measurement_axis', 'diffrn_scan', 'array_structure_list_section', 'detector_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_scan_simple', 'array_intensities', 'array_data', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_scan_frame_monitor', 'diffrn_radiation', 'diffrn_detector_monolithic_element', 'array_structure_list_axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_scan_axis', 'axis', 'simple_data_axis', 'goniometer_axis', 'scan_array_data', 'full_frame', 'array_element_size', 'diffrn_scan_frame_axis', 'array_structure_list'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.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_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_data_axis': [['_simple_data_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']]} 466s Doing full dictionary initialisation 466s Target id: simple_array_axis 466s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 466s seen_sets = list() 466s seen_axes = list() 466s coupled_sets = list() 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 466s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 466s 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 466s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 466s 466s else: 466s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 466s 466s 466s 466s coupled_axes = list() 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 466s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 466s 466s 466s __pyallitems = {'_axis.vector[2]', '_axis.vector_convention2', '_axis.type', '_axis.vector', '_axis.equipment_component', '_axis.rotation_axis', '_axis.depends_on', '_axis.key', '_axis.offset[3]', '_axis.id', '_axis.offset_convention2', '_axis.offset', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[3]', '_axis.system', '_axis.rotation', '_axis.vector[1]'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_axis.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 466s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 466s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 466s 466s 466s 466s 466s Target id: _axis.vector[2] 466s Target id: diffrn_scan_simple_frames 466s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 466s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_scan_array_data.scan_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 466s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 466s __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)]]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 466s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 466s __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))])]}) 466s 466s 466s 466s 466s Target id: _diffrn_data_frame.key 466s Found explicit loop category alias: ddf for diffrn_data_frame 466s Target id: _axis.offset 466s Target id: _full_frame.scan_id 466s Target id: diffrn_scan_frame 466s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 466s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 466s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 466s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 466s 466s 466s 466s Target id: _diffrn_scan_frame.key 466s Target id: _full_frame.id 466s Target id: _diffrn_detector_element.key 466s Target id: _full_frame.frame_id 466s Target id: _diffrn_scan.number_of_scanned_axes 466s Found explicit loop category alias: ds for diffrn_scan 466s Target id: _scan_array_data.array_data 466s Found explicit loop category alias: sad for scan_array_data 466s Set sub_subject to diffrn_scan 466s Set sub_subject to diffrn_scan_frame 466s Set sub_subject to full_frame 466s Set sub_subject to array_data 466s Target id: _diffrn_data_frame.detector_element_key 466s Target id: _axis.vector[3] 466s Target id: array_data 466s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 466s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 466s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 466s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 466s 466s 466s 466s 466s Target id: _simple_array_axis.offset_convention2 466s Found explicit loop category alias: saa for simple_array_axis 466s Target id: _array_structure_list_axis.id 466s Target id: _array_structure_list.id 466s Target id: _axis.vector_convention2 466s Target id: _axis.vector 466s Target id: _axis.offset_convention2 466s Target id: _diffrn_scan_simple.axis_id 466s Found explicit loop category alias: dss for diffrn_scan_simple 466s Target id: simple_data_axis 466s Set sub_subject to diffrn_scan 466s Set sub_subject to full_frame 466s Set sub_subject to diffrn_scan_simple 466s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 466s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_scan_array_data.scan_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 466s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 466s 466s frame_key = StarList([scan_id,one_frame_id]) 466s 466s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 466s 466s maxprec = 0 466s 466s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.direction', '_array_structure_list.array_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list.array_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range2 = range(len(ciffile[__pycitems[0]])) 466s for __pi2 in __loop_range2: 466s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 466s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 466s precedence = ciffile["_array_structure_list.precedence"][__pi2] 466s 466s maxprec = max( StarList([maxprec,precedence])) 466s 466s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.variant'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range3 = range(len(ciffile[__pycitems[0]])) 466s for __pi3 in __loop_range3: 466s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 466s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 466s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 466s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 466s 466s 466s 466s 466s 466s 466s 466s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 466s __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')]}) 466s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 466s 466s 466s 466s 466s Target id: _diffrn_scan_axis.key 466s Target id: scan_array_data 466s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 466s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 466s print('names in cat = %s' % repr(__pyallitems)) 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('names in cat -> %s' % repr(__pycitems)) 466s if len(__pycitems)==0: 466s __pydummy = ciffile['_'] 466s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 466s print('After category creation, names in cat ->' + repr(__pycitems)) 466s 466s __loop_range1 = range(len(ciffile[__pycitems[0]])) 466s for __pi1 in __loop_range1: 466s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 466s 466s 466s 466s Target id: _simple_array_axis.vector_convention2 466s Found explicit loop category alias: saa for simple_array_axis 466s Target id: _axis.key 466s Target id: _axis.vector[1] 466s Target id: _diffrn_scan.number_of_detectors 466s Target id: _diffrn_scan.frame_id_start 466s Found explicit loop category alias: ds for diffrn_scan 466s Target id: _diffrn_scan_simple_frames.id 466s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 466s Target id: _diffrn_detector_monolithic_element.key 466s Target id: _diffrn_detector.number_of_elements 466s Found explicit loop category alias: dd for diffrn_detector 466s All recursive calls will set allow_defaults to False 466s Recursion watch: call stack: ['_detector_axis.id'] 466s Aliases for _detector_axis.id: [] 466s **Now constructing category detector_axis using DDLm attributes** 466s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 466s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 466s Aliases for _axis.key: [] 466s Executing function for _axis.key: 466s _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'] 466s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 466s Function passed variables 'goniometer_phi' 'goniometer' 466s Function passed variables 'source' 'source' 466s Function passed variables 'gravity' 'gravity' 466s Function passed variables 'detector_z' 'detector' 466s Function passed variables 'detector_y' 'detector' 466s Function passed variables 'detector_x' 'detector' 466s Function passed variables 'detector_pitch' 'detector' 466s Function passed variables 'element_x' 'detector' 466s Function passed variables 'element_y' 'detector' 466s Adding _axis.key, found pre-existing names: ['_axis.vector[2]', '_axis.type', '_axis.id', '_axis.vector[3]', '_axis.equipment', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[1]'] 466s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 466s _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']] 466s 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']} 466s 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']] 466s Source dataname set: {'vector_convention2', 'vector', 'offset_3', 'key', 'equipment', 'rotation_axis', 'id', 'equipment_component', 'offset_2', 'system', 'offset_convention2', 'offset_1', 'vector_1', 'type', 'vector_2', 'rotation', 'vector_3', 'depends_on', 'offset'} 466s Target dataname set: {'vector', 'vector_convention2', 'type', 'offset', 'id'} 466s Projecting through following datanames from axis to detector_axis{'vector', 'vector_convention2', 'type', 'offset'} 466s _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']] 466s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 466s Aliases for _axis.vector: [] 466s Executing function for _axis.vector: 466s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 466s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 466s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 466s Function passed variables 1.0 0.0 0.0 466s Function passed variables 0.0 0.0 1.0 466s Function passed variables 0.0 -1.0 0.0 466s Function passed variables 0.0 0.0 -1.0 466s Function passed variables 0.0 1.0 0.0 466s Function passed variables 1.0 0.0 0.0 466s Function passed variables 0.0 1.0 0.0 466s Function passed variables 1.0 0.0 0.0 466s Function passed variables 0.0 1.0 0.0 466s Adding _axis.vector, found pre-existing names: ['_axis.vector[2]', '_axis.type', '_axis.id', '_axis.vector[3]', '_axis.equipment', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.key', '_axis.offset[3]', '_axis.vector[1]'] 466s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 466s _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]] 466s 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']} 466s 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]] 466s _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']] 466s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 466s Aliases for _axis.vector_convention2: [] 466s Executing function for _axis.vector_convention2: 466s _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]] 466s Function passed variables array([1., 0., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([0., 0., 1.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([ 0., -1., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([ 0., 0., -1.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([0., 1., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([1., 0., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([0., 1., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([1., 0., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Function passed variables array([0., 1., 0.]) 466s Multiply -1 and 1 466s Multiply -1 and 1 466s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 466s [ 0, 1, 0], 466s [ 0, 0, -1]]) 466s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector[2]', '_axis.type', '_axis.id', '_axis.vector[3]', '_axis.vector', '_axis.equipment', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.key', '_axis.offset[3]', '_axis.vector[1]'] 466s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 466s _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]] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 466s 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]] 466s _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']] 466s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 466s _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']] 466s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 466s Aliases for _axis.offset: [] 466s Executing function for _axis.offset: 466s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 466s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 466s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables 0.0 0.0 0.0 466s Function passed variables -105.108 107.865 0.0 466s Function passed variables 0.0 0.0 0.0 466s Adding _axis.offset, found pre-existing names: ['_axis.vector[2]', '_axis.type', '_axis.id', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.key', '_axis.offset[3]', '_axis.vector[1]'] 466s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 466s _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]] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 466s 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]] 466s Adding _detector_axis.id, found pre-existing names: [] 466s _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']] 466s _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']] 466s _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']] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 466s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 466s _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']] 466s _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]] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 466s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.vector', '_detector_axis.id'] 466s _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]] 466s _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]] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2']} 466s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.id'] 466s _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]] 466s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type']} 466s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.type'] 466s _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]] 466s _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]] 466s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.offset']} 466s Fixing item order for ['_detector_axis.id'] 466s **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.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]} 466s 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']] 466s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s New name: _external_cat.junkjunk 466s New name: _some_other_cat.more_junk 466s 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'] 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.08 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s New name: _external_cat.junkjunk 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s New name: _description.junkjunk 466s Real name for new definition is _description.junkjunk 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s New name: _description.junkjunk 466s 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'] 466s Writing DDL_DIC, 466s All blocks output. 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s DDL_DIC3.11.05 is a DDLm dictionary 466s Loopable cats:['dictionary_audit', 'alias', 'dictionary_valid', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_xref', 'enumeration_set'] 466s Expansion list:{} 466s Expansion cat/obj values: {} 466s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 466s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 466s WARNING: ValidCifFile will be removed in the next release. 466s anbf_novel1.0 is a DDL1 dictionary 466s 1 invalid items found 466s 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 466s Writing Testblock, 466s All blocks output. 466s Writing tough_one, 466s Found line folded string for prefixing... 466s All blocks output. 466s Found prefix CIF:> 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Testblock, 466s All blocks output. 466s Writing Test, 466s All blocks output. 466s 466s loop_ 466s _Item_Name_1 466s _item_name#2 466s _item_%$#3 466s 1 'hello' 15.462 466s 2 'good_bye' -99.34 466s 3 'a space' 10804 466s 4 '# 4' 0.0001 466s _non_loop_item 'Non loop string item' 466s _number_item 15.65 466s _planet 'Saturn' 466s _satellite 'Titan' 466s _rings 'True' 466s loop_ 466s _ck_1 466s _Ck_2 466s _stuff 466s '1' 'ho' 'Q' 466s '1' 'ho' 'W' 466s '1' 'ho' 'E' 466s '2' 'ho' 'R' 466s '2' 'ho' 'T' 466s '2' 'ho' 'Y' 466s '3' 'ho' 'U' 466s '3' 'ho' 'I' 466s '3' 'ho' 'O' 466s Compound keyed packet: ['2', 'b', 'Y'] 466s Keyed packet: [2, 'good_bye', -99.34] 466s Test pack: [1, 'hello', 15.462] 466s Test pack: [2, 'good_bye', -99.34] 466s Test pack: [3, 'a space', 10804] 466s Test pack: [4, '# 4', 0.0001] 466s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 466s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 466s Before packet removal 466s 466s loop_ 466s _Item_Name_1 466s _item_name#2 466s _item_%$#3 466s 1 'hello' 15.462 466s 2 'good_bye' -99.34 466s 3 'a space' 10804 466s 4 '# 4' 0.0001 466s _non_loop_item 'Non loop string item' 466s _number_item 15.65 466s _planet 'Saturn' 466s _satellite 'Titan' 466s _rings 'True' 466s loop_ 466s _ck_1 466s _Ck_2 466s _stuff 466s '1' 'r' 'Q' 466s '1' 'g' 'W' 466s '1' 'b' 'E' 466s '2' 'r' 'R' 466s '2' 'g' 'T' 466s '2' 'b' 'Y' 466s '3' 'r' 'U' 466s '3' 'g' 'I' 466s '3' 'b' 'O' 466s After packet 3 removal: 466s Keyed packet: [2, 'good_bye', -99.34] 466s Keyed packet: [4, '# 4', 0.0001] 466s After packet removal: 466s 466s loop_ 466s _Item_Name_1 466s _item_name#2 466s _item_%$#3 466s 1 'hello' 15.462 466s 2 'good_bye' -99.34 466s 4 '# 4' 0.0001 466s _non_loop_item 'Non loop string item' 466s _number_item 15.65 466s _planet 'Saturn' 466s _satellite 'Titan' 466s _rings 'True' 466s loop_ 466s _ck_1 466s _Ck_2 466s _stuff 466s '1' 'r' 'Q' 466s '1' 'g' 'W' 466s '1' 'b' 'E' 466s '2' 'r' 'R' 466s '2' 'g' 'T' 466s '2' 'b' 'Y' 466s '3' 'r' 'U' 466s '3' 'g' 'I' 466s '3' 'b' 'O' 466s Writing Toplevel, 466s All blocks output. 466s 466s ########################################################################## 466s # Crystallographic Information Format file 466s # Produced by PyCifRW module 466s # 466s # This is a CIF file. CIF has been adopted by the International 466s # Union of Crystallography as the standard for data archiving and 466s # transmission. 466s # 466s # For information on this file format, follow the CIF links at 466s # http://www.iucr.org 466s ########################################################################## 466s 466s data_Toplevel 466s 466s 466s save_1 466s 466s _s1_item1 b 466s 466s save_ 466s 466s 466s save_12 466s 466s _s12_item1 c 466s 466s save_ 466s 466s 466s save_13 466s 466s _s13_item1 d 466s 466s save_ 466s 466s 466s save_2 466s 466s _s2_item1 f 466s 466s save_ 466s 466s 466s save_21 466s 466s _s21_item1 g 466s 466s save_ 466s 466s 466s save_211 466s 466s _s211_item1 h 466s 466s save_ 466s 466s 466s save_212 466s 466s _s212_item1 i 466s 466s save_ 466s 466s 466s save_22 466s 466s _s22_item1 j 466s 466s save_ 466s 466s 466s save_toplevel 466s 466s _item_1 k 466s 466s save_ 466s 466s _item_1 a 466s _item_2 e 466s Writing testblock, 466s All blocks output. 466s Writing testblock, 466s All blocks output. 466s vector is ['1', '2', '3'] 466s Writing testblock, 466s All blocks output. 466s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 466s next end 1 466s next end 78 466s Start 11, last_end 1 466s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 466s Start 29, last_end 1 466s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 466s next end 1 466s next end 78 466s Start 11, last_end 1 466s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 466s Start 29, last_end 1 466s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 466s next end 1 466s next end 78 466s Start 11, last_end 1 466s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 466s Start 29, last_end 1 466s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 466s Writing test, 466s All blocks output. 467s autopkgtest [15:48:29]: test command1: -----------------------] 515s autopkgtest [15:49:17]: test command1: - - - - - - - - - - results - - - - - - - - - - 515s command1 PASS 562s autopkgtest [15:50:04]: test pybuild-autopkgtest: preparing testbed 595s Reading package lists... 596s Building dependency tree... 596s Reading state information... 596s Starting pkgProblemResolver with broken count: 0 596s Starting 2 pkgProblemResolver with broken count: 0 596s Done 596s The following additional packages will be installed: 596s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 596s cpp-14-s390x-linux-gnu cpp-s390x-linux-gnu debhelper debugedit dh-autoreconf 596s dh-python dh-strip-nondeterminism dwz g++ g++-14 g++-14-s390x-linux-gnu 596s g++-s390x-linux-gnu gcc gcc-14 gcc-14-s390x-linux-gnu gcc-s390x-linux-gnu 596s gettext iconx intltool-debian libarchive-zip-perl libasan8 libcc1-0 596s libdebhelper-perl libexpat1-dev libfile-stripnondeterminism-perl 596s libgcc-14-dev libgomp1 libisl23 libitm1 libjs-jquery libjs-sphinxdoc 596s libjs-underscore libmpc3 libpython3-all-dev libpython3-dev libpython3.12-dev 596s libpython3.13 libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib 596s libstdc++-14-dev libtool libubsan1 libxpm4 m4 noweb po-debconf 596s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 596s python3-iniconfig python3-packaging python3-pluggy python3-pytest 596s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 596s zlib1g-dev 596s Suggested packages: 596s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 596s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 596s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 596s gdb-s390x-linux-gnu gettext-doc libasprintf-dev libgettextpo-dev 596s libstdc++-14-doc libtool-doc gfortran | fortran95-compiler gcj-jdk m4-doc 596s libmail-box-perl python3.13-venv python3.13-doc binfmt-support 596s Recommended packages: 596s libarchive-cpio-perl javascript-common libltdl-dev texlive 596s libmail-sendmail-perl 596s The following NEW packages will be installed: 596s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 596s cpp cpp-14 cpp-14-s390x-linux-gnu cpp-s390x-linux-gnu debhelper debugedit 596s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 596s g++-14-s390x-linux-gnu g++-s390x-linux-gnu gcc gcc-14 gcc-14-s390x-linux-gnu 596s gcc-s390x-linux-gnu gettext iconx intltool-debian libarchive-zip-perl 596s libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 596s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libisl23 libitm1 596s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 596s libpython3-dev libpython3.12-dev libpython3.13 libpython3.13-dev 596s libpython3.13-minimal libpython3.13-stdlib libstdc++-14-dev libtool 596s libubsan1 libxpm4 m4 noweb po-debconf pybuild-plugin-autopkgtest python3-all 596s python3-all-dev python3-dev python3-iniconfig python3-packaging 596s python3-pluggy python3-pytest python3.12-dev python3.13 python3.13-dev 596s python3.13-minimal tex-common zlib1g-dev 596s 0 upgraded, 69 newly installed, 0 to remove and 0 not upgraded. 596s Need to get 77.1 MB/77.1 MB of archives. 596s After this operation, 263 MB of additional disk space will be used. 596s Get:1 /tmp/autopkgtest.QgjxGb/2-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [808 B] 596s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13-minimal s390x 3.13.0-2 [877 kB] 597s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13-minimal s390x 3.13.0-2 [2172 kB] 597s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x m4 s390x 1.4.19-4build1 [256 kB] 597s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x autoconf all 2.72-3 [382 kB] 597s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x autotools-dev all 20220109.1 [44.9 kB] 597s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x automake all 1:1.16.5-1.3ubuntu1 [558 kB] 597s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x autopoint all 0.22.5-2 [616 kB] 597s Get:9 http://ftpmaster.internal/ubuntu plucky/main s390x libisl23 s390x 0.27-1 [704 kB] 597s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libmpc3 s390x 1.3.1-1build2 [57.8 kB] 597s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x cpp-14-s390x-linux-gnu s390x 14.2.0-8ubuntu1 [9570 kB] 597s Get:12 http://ftpmaster.internal/ubuntu plucky/main s390x cpp-14 s390x 14.2.0-8ubuntu1 [1026 B] 597s Get:13 http://ftpmaster.internal/ubuntu plucky/main s390x cpp-s390x-linux-gnu s390x 4:14.1.0-2ubuntu1 [5452 B] 597s Get:14 http://ftpmaster.internal/ubuntu plucky/main s390x cpp s390x 4:14.1.0-2ubuntu1 [22.4 kB] 597s Get:15 http://ftpmaster.internal/ubuntu plucky/main s390x libcc1-0 s390x 14.2.0-8ubuntu1 [50.6 kB] 597s Get:16 http://ftpmaster.internal/ubuntu plucky/main s390x libgomp1 s390x 14.2.0-8ubuntu1 [151 kB] 597s Get:17 http://ftpmaster.internal/ubuntu plucky/main s390x libitm1 s390x 14.2.0-8ubuntu1 [30.9 kB] 597s Get:18 http://ftpmaster.internal/ubuntu plucky/main s390x libasan8 s390x 14.2.0-8ubuntu1 [2963 kB] 597s Get:19 http://ftpmaster.internal/ubuntu plucky/main s390x libubsan1 s390x 14.2.0-8ubuntu1 [1184 kB] 598s Get:20 http://ftpmaster.internal/ubuntu plucky/main s390x libgcc-14-dev s390x 14.2.0-8ubuntu1 [1037 kB] 598s Get:21 http://ftpmaster.internal/ubuntu plucky/main s390x gcc-14-s390x-linux-gnu s390x 14.2.0-8ubuntu1 [18.7 MB] 598s Get:22 http://ftpmaster.internal/ubuntu plucky/main s390x gcc-14 s390x 14.2.0-8ubuntu1 [518 kB] 598s Get:23 http://ftpmaster.internal/ubuntu plucky/main s390x gcc-s390x-linux-gnu s390x 4:14.1.0-2ubuntu1 [1204 B] 598s Get:24 http://ftpmaster.internal/ubuntu plucky/main s390x gcc s390x 4:14.1.0-2ubuntu1 [4996 B] 598s Get:25 http://ftpmaster.internal/ubuntu plucky/main s390x libstdc++-14-dev s390x 14.2.0-8ubuntu1 [2608 kB] 598s Get:26 http://ftpmaster.internal/ubuntu plucky/main s390x g++-14-s390x-linux-gnu s390x 14.2.0-8ubuntu1 [11.0 MB] 598s Get:27 http://ftpmaster.internal/ubuntu plucky/main s390x g++-14 s390x 14.2.0-8ubuntu1 [19.9 kB] 598s Get:28 http://ftpmaster.internal/ubuntu plucky/main s390x g++-s390x-linux-gnu s390x 4:14.1.0-2ubuntu1 [956 B] 598s Get:29 http://ftpmaster.internal/ubuntu plucky/main s390x g++ s390x 4:14.1.0-2ubuntu1 [1076 B] 598s Get:30 http://ftpmaster.internal/ubuntu plucky/main s390x build-essential s390x 12.10ubuntu1 [4930 B] 598s Get:31 http://ftpmaster.internal/ubuntu plucky/main s390x libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 598s Get:32 http://ftpmaster.internal/ubuntu plucky/main s390x libtool all 2.4.7-7build1 [166 kB] 598s Get:33 http://ftpmaster.internal/ubuntu plucky/main s390x dh-autoreconf all 20 [16.1 kB] 598s Get:34 http://ftpmaster.internal/ubuntu plucky/main s390x libarchive-zip-perl all 1.68-1 [90.2 kB] 611s Get:35 http://ftpmaster.internal/ubuntu plucky/main s390x libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 620s Get:36 http://ftpmaster.internal/ubuntu plucky/main s390x dh-strip-nondeterminism all 1.14.0-1 [5058 B] 620s Get:37 http://ftpmaster.internal/ubuntu plucky/main s390x debugedit s390x 1:5.1-1 [49.9 kB] 620s Get:38 http://ftpmaster.internal/ubuntu plucky/main s390x dwz s390x 0.15-1build6 [122 kB] 620s Get:39 http://ftpmaster.internal/ubuntu plucky/main s390x gettext s390x 0.22.5-2 [996 kB] 620s Get:40 http://ftpmaster.internal/ubuntu plucky/main s390x intltool-debian all 0.35.0+20060710.6 [23.2 kB] 620s Get:41 http://ftpmaster.internal/ubuntu plucky/main s390x po-debconf all 1.0.21+nmu1 [233 kB] 620s Get:42 http://ftpmaster.internal/ubuntu plucky/main s390x debhelper all 13.20ubuntu1 [893 kB] 620s Get:43 http://ftpmaster.internal/ubuntu plucky/universe s390x dh-python all 6.20241024 [112 kB] 620s Get:44 http://ftpmaster.internal/ubuntu plucky/main s390x libxpm4 s390x 1:3.5.17-1build2 [41.2 kB] 620s Get:45 http://ftpmaster.internal/ubuntu plucky/universe s390x iconx s390x 9.5.24a-2 [197 kB] 620s Get:46 http://ftpmaster.internal/ubuntu plucky/main s390x libexpat1-dev s390x 2.6.2-2 [146 kB] 620s Get:47 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 620s Get:48 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 620s Get:49 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-sphinxdoc all 7.4.7-4 [158 kB] 620s Get:50 http://ftpmaster.internal/ubuntu plucky/main s390x zlib1g-dev s390x 1:1.3.dfsg+really1.3.1-1ubuntu1 [898 kB] 620s Get:51 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.12-dev s390x 3.12.7-3 [5838 kB] 620s Get:52 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libpython3-dev s390x 3.12.7-1 [10.3 kB] 620s Get:53 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13-stdlib s390x 3.13.0-2 [2086 kB] 620s Get:54 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13 s390x 3.13.0-2 [2477 kB] 620s Get:55 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13-dev s390x 3.13.0-2 [5586 kB] 620s Get:56 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libpython3-all-dev s390x 3.12.7-1 [918 B] 620s Get:57 http://ftpmaster.internal/ubuntu plucky/universe s390x pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 620s Get:58 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13 s390x 3.13.0-2 [719 kB] 620s Get:59 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3-all s390x 3.12.7-1 [890 B] 620s Get:60 http://ftpmaster.internal/ubuntu plucky/main s390x python3.12-dev s390x 3.12.7-3 [505 kB] 620s Get:61 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3-dev s390x 3.12.7-1 [26.7 kB] 620s Get:62 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13-dev s390x 3.13.0-2 [507 kB] 620s Get:63 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3-all-dev s390x 3.12.7-1 [914 B] 620s Get:64 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-iniconfig all 1.1.1-2 [6024 B] 620s Get:65 http://ftpmaster.internal/ubuntu plucky/main s390x python3-packaging all 24.1-1 [41.4 kB] 620s Get:66 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-pluggy all 1.5.0-1 [21.0 kB] 620s Get:67 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-pytest all 8.3.3-1 [251 kB] 620s Get:68 http://ftpmaster.internal/ubuntu plucky/universe s390x tex-common all 6.18 [32.8 kB] 620s Get:69 http://ftpmaster.internal/ubuntu plucky/universe s390x noweb s390x 2.13-1 [655 kB] 620s Fetched 77.1 MB in 3s (23.4 MB/s) 620s Selecting previously unselected package libpython3.13-minimal:s390x. 620s (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 ... 56461 files and directories currently installed.) 620s Preparing to unpack .../00-libpython3.13-minimal_3.13.0-2_s390x.deb ... 620s Unpacking libpython3.13-minimal:s390x (3.13.0-2) ... 620s Selecting previously unselected package python3.13-minimal. 620s Preparing to unpack .../01-python3.13-minimal_3.13.0-2_s390x.deb ... 620s Unpacking python3.13-minimal (3.13.0-2) ... 620s Selecting previously unselected package m4. 620s Preparing to unpack .../02-m4_1.4.19-4build1_s390x.deb ... 620s Unpacking m4 (1.4.19-4build1) ... 620s Selecting previously unselected package autoconf. 620s Preparing to unpack .../03-autoconf_2.72-3_all.deb ... 620s Unpacking autoconf (2.72-3) ... 620s Selecting previously unselected package autotools-dev. 620s Preparing to unpack .../04-autotools-dev_20220109.1_all.deb ... 620s Unpacking autotools-dev (20220109.1) ... 620s Selecting previously unselected package automake. 620s Preparing to unpack .../05-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 620s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 620s Selecting previously unselected package autopoint. 620s Preparing to unpack .../06-autopoint_0.22.5-2_all.deb ... 620s Unpacking autopoint (0.22.5-2) ... 620s Selecting previously unselected package libisl23:s390x. 620s Preparing to unpack .../07-libisl23_0.27-1_s390x.deb ... 620s Unpacking libisl23:s390x (0.27-1) ... 620s Selecting previously unselected package libmpc3:s390x. 620s Preparing to unpack .../08-libmpc3_1.3.1-1build2_s390x.deb ... 620s Unpacking libmpc3:s390x (1.3.1-1build2) ... 620s Selecting previously unselected package cpp-14-s390x-linux-gnu. 620s Preparing to unpack .../09-cpp-14-s390x-linux-gnu_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking cpp-14-s390x-linux-gnu (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package cpp-14. 620s Preparing to unpack .../10-cpp-14_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package cpp-s390x-linux-gnu. 620s Preparing to unpack .../11-cpp-s390x-linux-gnu_4%3a14.1.0-2ubuntu1_s390x.deb ... 620s Unpacking cpp-s390x-linux-gnu (4:14.1.0-2ubuntu1) ... 620s Selecting previously unselected package cpp. 620s Preparing to unpack .../12-cpp_4%3a14.1.0-2ubuntu1_s390x.deb ... 620s Unpacking cpp (4:14.1.0-2ubuntu1) ... 620s Selecting previously unselected package libcc1-0:s390x. 620s Preparing to unpack .../13-libcc1-0_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libcc1-0:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package libgomp1:s390x. 620s Preparing to unpack .../14-libgomp1_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libgomp1:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package libitm1:s390x. 620s Preparing to unpack .../15-libitm1_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libitm1:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package libasan8:s390x. 620s Preparing to unpack .../16-libasan8_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libasan8:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package libubsan1:s390x. 620s Preparing to unpack .../17-libubsan1_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libubsan1:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package libgcc-14-dev:s390x. 620s Preparing to unpack .../18-libgcc-14-dev_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libgcc-14-dev:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package gcc-14-s390x-linux-gnu. 620s Preparing to unpack .../19-gcc-14-s390x-linux-gnu_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking gcc-14-s390x-linux-gnu (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package gcc-14. 620s Preparing to unpack .../20-gcc-14_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package gcc-s390x-linux-gnu. 620s Preparing to unpack .../21-gcc-s390x-linux-gnu_4%3a14.1.0-2ubuntu1_s390x.deb ... 620s Unpacking gcc-s390x-linux-gnu (4:14.1.0-2ubuntu1) ... 620s Selecting previously unselected package gcc. 620s Preparing to unpack .../22-gcc_4%3a14.1.0-2ubuntu1_s390x.deb ... 620s Unpacking gcc (4:14.1.0-2ubuntu1) ... 620s Selecting previously unselected package libstdc++-14-dev:s390x. 620s Preparing to unpack .../23-libstdc++-14-dev_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking libstdc++-14-dev:s390x (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package g++-14-s390x-linux-gnu. 620s Preparing to unpack .../24-g++-14-s390x-linux-gnu_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking g++-14-s390x-linux-gnu (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package g++-14. 620s Preparing to unpack .../25-g++-14_14.2.0-8ubuntu1_s390x.deb ... 620s Unpacking g++-14 (14.2.0-8ubuntu1) ... 620s Selecting previously unselected package g++-s390x-linux-gnu. 620s Preparing to unpack .../26-g++-s390x-linux-gnu_4%3a14.1.0-2ubuntu1_s390x.deb ... 620s Unpacking g++-s390x-linux-gnu (4:14.1.0-2ubuntu1) ... 620s Selecting previously unselected package g++. 620s Preparing to unpack .../27-g++_4%3a14.1.0-2ubuntu1_s390x.deb ... 620s Unpacking g++ (4:14.1.0-2ubuntu1) ... 620s Selecting previously unselected package build-essential. 620s Preparing to unpack .../28-build-essential_12.10ubuntu1_s390x.deb ... 620s Unpacking build-essential (12.10ubuntu1) ... 620s Selecting previously unselected package libdebhelper-perl. 620s Preparing to unpack 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dh-strip-nondeterminism (1.14.0-1) ... 620s Selecting previously unselected package debugedit. 620s Preparing to unpack .../35-debugedit_1%3a5.1-1_s390x.deb ... 620s Unpacking debugedit (1:5.1-1) ... 620s Selecting previously unselected package dwz. 620s Preparing to unpack .../36-dwz_0.15-1build6_s390x.deb ... 620s Unpacking dwz (0.15-1build6) ... 620s Selecting previously unselected package gettext. 620s Preparing to unpack .../37-gettext_0.22.5-2_s390x.deb ... 620s Unpacking gettext (0.22.5-2) ... 620s Selecting previously unselected package intltool-debian. 620s Preparing to unpack .../38-intltool-debian_0.35.0+20060710.6_all.deb ... 620s Unpacking intltool-debian (0.35.0+20060710.6) ... 620s Selecting previously unselected package po-debconf. 620s Preparing to unpack .../39-po-debconf_1.0.21+nmu1_all.deb ... 620s Unpacking po-debconf (1.0.21+nmu1) ... 620s Selecting previously unselected package debhelper. 620s Preparing to unpack .../40-debhelper_13.20ubuntu1_all.deb ... 620s 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package autopkgtest-satdep. 620s Preparing to unpack .../68-2-autopkgtest-satdep.deb ... 620s Unpacking autopkgtest-satdep (0) ... 620s Setting up dh-python (6.20241024) ... 620s Setting up python3-iniconfig (1.1.1-2) ... 620s Setting up libxpm4:s390x (1:3.5.17-1build2) ... 620s Setting up libarchive-zip-perl (1.68-1) ... 620s Setting up libdebhelper-perl (13.20ubuntu1) ... 620s Setting up m4 (1.4.19-4build1) ... 620s Setting up libgomp1:s390x (14.2.0-8ubuntu1) ... 620s Setting up libpython3.13-minimal:s390x (3.13.0-2) ... 620s Setting up tex-common (6.18) ... 620s update-language: texlive-base not installed and configured, doing nothing! 620s Setting up autotools-dev (20220109.1) ... 620s Setting up python3-packaging (24.1-1) ... 620s Setting up libexpat1-dev:s390x (2.6.2-2) ... 620s Setting up libmpc3:s390x (1.3.1-1build2) ... 620s Setting up autopoint (0.22.5-2) ... 620s Setting up autoconf (2.72-3) ... 620s Setting up python3-pluggy (1.5.0-1) ... 620s Setting up libubsan1:s390x 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libpython3-all-dev:s390x (3.12.7-1) ... 620s Setting up python3-dev (3.12.7-1) ... 620s Setting up g++-14-s390x-linux-gnu (14.2.0-8ubuntu1) ... 620s Setting up cpp (4:14.1.0-2ubuntu1) ... 620s Setting up python3-all-dev (3.12.7-1) ... 620s Setting up g++-s390x-linux-gnu (4:14.1.0-2ubuntu1) ... 620s Setting up gcc-14 (14.2.0-8ubuntu1) ... 620s Setting up g++-14 (14.2.0-8ubuntu1) ... 620s Setting up libtool (2.4.7-7build1) ... 620s Setting up gcc (4:14.1.0-2ubuntu1) ... 620s Setting up dh-autoreconf (20) ... 620s Setting up g++ (4:14.1.0-2ubuntu1) ... 620s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 620s Setting up build-essential (12.10ubuntu1) ... 620s Setting up debhelper (13.20ubuntu1) ... 620s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 620s Setting up autopkgtest-satdep (0) ... 620s Processing triggers for systemd (256.5-2ubuntu4) ... 620s Processing triggers for man-db (2.12.1-3) ... 620s Processing triggers for install-info (7.1.1-1) ... 620s Processing triggers for libc-bin (2.40-1ubuntu3) ... 684s (Reading database ... 60480 files and directories currently installed.) 684s Removing autopkgtest-satdep (0) ... 718s autopkgtest [15:52:40]: test pybuild-autopkgtest: pybuild-autopkgtest 718s autopkgtest [15:52:40]: test pybuild-autopkgtest: [----------------------- 718s pybuild-autopkgtest 719s I: pybuild base:311: cd /tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 719s ============================= test session starts ============================== 719s platform linux -- Python 3.13.0, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.13 719s cachedir: .pytest_cache 719s rootdir: /tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build 719s plugins: typeguard-4.4.1 719s collecting ... collected 182 items 719s 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness FAILED [ 7%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 719s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 719s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 719s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 719s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 719s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 719s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 719s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 719s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 719s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 719s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 719s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 719s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 719s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 719s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 719s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 719s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 719s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 719s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 719s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 719s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 719s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 719s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 719s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 719s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 719s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 719s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 719s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 719s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 719s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 719s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 719s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 719s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 719s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 719s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 719s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 719s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 719s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 719s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 719s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 719s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 719s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 719s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 719s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 719s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut FAILED [ 31%] 720s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning FAILED [ 32%] 720s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame FAILED [ 32%] 720s TestPyCIFRW.py::FileWriteTestCase::testDupName FAILED [ 33%] 720s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict FAILED [ 34%] 720s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut FAILED [ 34%] 721s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock FAILED [ 35%] 721s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData FAILED [ 35%] 721s TestPyCIFRW.py::FileWriteTestCase::testItemChange FAILED [ 36%] 721s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut FAILED [ 36%] 721s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut FAILED [ 37%] 721s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut FAILED [ 37%] 722s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut FAILED [ 38%] 722s 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[ 54%] 723s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 723s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 723s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 723s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 723s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 723s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 723s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 723s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 723s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 726s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 734s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 734s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 734s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 734s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 734s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 734s 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TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 791s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 791s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 791s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 793s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 794s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 797s TestPyCIFRW.py::DicStructureTestCase::testPullBack FAILED [ 98%] 799s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 802s TestPyCIFRW.py::DicStructureTestCase::testTextFilter FAILED [ 99%] 802s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 802s 802s =================================== FAILURES =================================== 802s ____________________ BasicUtilitiesTestCase.testStringiness ____________________ 802s 802s """ 802s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 802s 802s Please note that this module is private. All functions and objects 802s are available in the main ``numpy`` namespace - use that instead. 802s 802s """ 802s 802s import os 802s import warnings 802s 802s from numpy.version import version as __version__ 802s 802s 802s # disables OpenBLAS affinity setting of the main thread that limits 802s # python threads or processes to one core 802s env_added = [] 802s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 802s if envkey not in os.environ: 802s os.environ[envkey] = '1' 802s env_added.append(envkey) 802s 802s try: 802s > from . import multiarray 802s 802s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 802s from . import overrides 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """Implementation of __array_function__ overrides from NEP-18.""" 802s import collections 802s import functools 802s import os 802s 802s from .._utils import set_module 802s from .._utils._inspect import getargspec 802s > from numpy.core._multiarray_umath import ( 802s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 802s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 802s 802s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 802s 802s During handling of the above exception, another exception occurred: 802s 802s """ 802s NumPy 802s ===== 802s 802s Provides 802s 1. An array object of arbitrary homogeneous items 802s 2. Fast mathematical operations over arrays 802s 3. Linear Algebra, Fourier Transforms, Random Number Generation 802s 802s How to use the documentation 802s ---------------------------- 802s Documentation is available in two forms: docstrings provided 802s with the code, and a loose standing reference guide, available from 802s `the NumPy homepage `_. 802s 802s We recommend exploring the docstrings using 802s `IPython `_, an advanced Python shell with 802s TAB-completion and introspection capabilities. See below for further 802s instructions. 802s 802s The docstring examples assume that `numpy` has been imported as ``np``:: 802s 802s >>> import numpy as np 802s 802s Code snippets are indicated by three greater-than signs:: 802s 802s >>> x = 42 802s >>> x = x + 1 802s 802s Use the built-in ``help`` function to view a function's docstring:: 802s 802s >>> help(np.sort) 802s ... # doctest: +SKIP 802s 802s For some objects, ``np.info(obj)`` may provide additional help. This is 802s particularly true if you see the line "Help on ufunc object:" at the top 802s of the help() page. Ufuncs are implemented in C, not Python, for speed. 802s The native Python help() does not know how to view their help, but our 802s np.info() function does. 802s 802s To search for documents containing a keyword, do:: 802s 802s >>> np.lookfor('keyword') 802s ... # doctest: +SKIP 802s 802s General-purpose documents like a glossary and help on the basic concepts 802s of numpy are available under the ``doc`` sub-module:: 802s 802s >>> from numpy import doc 802s >>> help(doc) 802s ... # doctest: +SKIP 802s 802s Available subpackages 802s --------------------- 802s lib 802s Basic functions used by several sub-packages. 802s random 802s Core Random Tools 802s linalg 802s Core Linear Algebra Tools 802s fft 802s Core FFT routines 802s polynomial 802s Polynomial tools 802s testing 802s NumPy testing tools 802s distutils 802s Enhancements to distutils with support for 802s Fortran compilers support and more (for Python <= 3.11). 802s 802s Utilities 802s --------- 802s test 802s Run numpy unittests 802s show_config 802s Show numpy build configuration 802s matlib 802s Make everything matrices. 802s __version__ 802s NumPy version string 802s 802s Viewing documentation using IPython 802s ----------------------------------- 802s 802s Start IPython and import `numpy` usually under the alias ``np``: `import 802s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 802s examples into the shell. To see which functions are available in `numpy`, 802s type ``np.`` (where ```` refers to the TAB key), or use 802s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 802s down the list. To view the docstring for a function, use 802s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 802s the source code). 802s 802s Copies vs. in-place operation 802s ----------------------------- 802s Most of the functions in `numpy` return a copy of the array argument 802s (e.g., `np.sort`). In-place versions of these functions are often 802s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 802s Exceptions to this rule are documented. 802s 802s """ 802s import sys 802s import warnings 802s 802s from ._globals import _NoValue, _CopyMode 802s # These exceptions were moved in 1.25 and are hidden from __dir__() 802s from .exceptions import ( 802s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 802s TooHardError, AxisError) 802s 802s 802s # If a version with git hash was stored, use that instead 802s from . import version 802s from .version import __version__ 802s 802s # We first need to detect if we're being called as part of the numpy setup 802s # procedure itself in a reliable manner. 802s try: 802s __NUMPY_SETUP__ 802s except NameError: 802s __NUMPY_SETUP__ = False 802s 802s if __NUMPY_SETUP__: 802s sys.stderr.write('Running from numpy source directory.\n') 802s else: 802s # Allow distributors to run custom init code before importing numpy.core 802s from . import _distributor_init 802s 802s try: 802s > from numpy.__config__ import show as show_config 802s 802s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 802s from numpy.core._multiarray_umath import ( 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """ 802s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 802s 802s Please note that this module is private. All functions and objects 802s are available in the main ``numpy`` namespace - use that instead. 802s 802s """ 802s 802s import os 802s import warnings 802s 802s from numpy.version import version as __version__ 802s 802s 802s # disables OpenBLAS affinity setting of the main thread that limits 802s # python threads or processes to one core 802s env_added = [] 802s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 802s if envkey not in os.environ: 802s os.environ[envkey] = '1' 802s env_added.append(envkey) 802s 802s try: 802s from . import multiarray 802s except ImportError as exc: 802s import sys 802s msg = """ 802s 802s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 802s 802s Importing the numpy C-extensions failed. This error can happen for 802s many reasons, often due to issues with your setup or how NumPy was 802s installed. 802s 802s We have compiled some common reasons and troubleshooting tips at: 802s 802s https://numpy.org/devdocs/user/troubleshooting-importerror.html 802s 802s Please note and check the following: 802s 802s * The Python version is: Python%d.%d from "%s" 802s * The NumPy version is: "%s" 802s 802s and make sure that they are the versions you expect. 802s Please carefully study the documentation linked above for further help. 802s 802s Original error was: %s 802s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 802s __version__, exc) 802s > raise ImportError(msg) 802s E ImportError: 802s E 802s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 802s E 802s E Importing the numpy C-extensions failed. This error can happen for 802s E many reasons, often due to issues with your setup or how NumPy was 802s E installed. 802s E 802s E We have compiled some common reasons and troubleshooting tips at: 802s E 802s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 802s E 802s E Please note and check the following: 802s E 802s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 802s E * The NumPy version is: "1.26.4" 802s E 802s E and make sure that they are the versions you expect. 802s E Please carefully study the documentation linked above for further help. 802s E 802s E Original error was: No module named 'numpy.core._multiarray_umath' 802s 802s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 802s 802s The above exception was the direct cause of the following exception: 802s 802s self = 802s 802s def testStringiness(self): 802s """Check that we can detect string-valued items correctly""" 802s > import numpy 802s 802s TestPyCIFRW.py:134: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """ 802s NumPy 802s ===== 802s 802s Provides 802s 1. An array object of arbitrary homogeneous items 802s 2. Fast mathematical operations over arrays 802s 3. Linear Algebra, Fourier Transforms, Random Number Generation 802s 802s How to use the documentation 802s ---------------------------- 802s Documentation is available in two forms: docstrings provided 802s with the code, and a loose standing reference guide, available from 802s `the NumPy homepage `_. 802s 802s We recommend exploring the docstrings using 802s `IPython `_, an advanced Python shell with 802s TAB-completion and introspection capabilities. See below for further 802s instructions. 802s 802s The docstring examples assume that `numpy` has been imported as ``np``:: 802s 802s >>> import numpy as np 802s 802s Code snippets are indicated by three greater-than signs:: 802s 802s >>> x = 42 802s >>> x = x + 1 802s 802s Use the built-in ``help`` function to view a function's docstring:: 802s 802s >>> help(np.sort) 802s ... # doctest: +SKIP 802s 802s For some objects, ``np.info(obj)`` may provide additional help. This is 802s particularly true if you see the line "Help on ufunc object:" at the top 802s of the help() page. Ufuncs are implemented in C, not Python, for speed. 802s The native Python help() does not know how to view their help, but our 802s np.info() function does. 802s 802s To search for documents containing a keyword, do:: 802s 802s >>> np.lookfor('keyword') 802s ... # doctest: +SKIP 802s 802s General-purpose documents like a glossary and help on the basic concepts 802s of numpy are available under the ``doc`` sub-module:: 802s 802s >>> from numpy import doc 802s >>> help(doc) 802s ... # doctest: +SKIP 802s 802s Available subpackages 802s --------------------- 802s lib 802s Basic functions used by several sub-packages. 802s random 802s Core Random Tools 802s linalg 802s Core Linear Algebra Tools 802s fft 802s Core FFT routines 802s polynomial 802s Polynomial tools 802s testing 802s NumPy testing tools 802s distutils 802s Enhancements to distutils with support for 802s Fortran compilers support and more (for Python <= 3.11). 802s 802s Utilities 802s --------- 802s test 802s Run numpy unittests 802s show_config 802s Show numpy build configuration 802s matlib 802s Make everything matrices. 802s __version__ 802s NumPy version string 802s 802s Viewing documentation using IPython 802s ----------------------------------- 802s 802s Start IPython and import `numpy` usually under the alias ``np``: `import 802s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 802s examples into the shell. To see which functions are available in `numpy`, 802s type ``np.`` (where ```` refers to the TAB key), or use 802s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 802s down the list. To view the docstring for a function, use 802s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 802s the source code). 802s 802s Copies vs. in-place operation 802s ----------------------------- 802s Most of the functions in `numpy` return a copy of the array argument 802s (e.g., `np.sort`). In-place versions of these functions are often 802s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 802s Exceptions to this rule are documented. 802s 802s """ 802s import sys 802s import warnings 802s 802s from ._globals import _NoValue, _CopyMode 802s # These exceptions were moved in 1.25 and are hidden from __dir__() 802s from .exceptions import ( 802s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 802s TooHardError, AxisError) 802s 802s 802s # If a version with git hash was stored, use that instead 802s from . import version 802s from .version import __version__ 802s 802s # We first need to detect if we're being called as part of the numpy setup 802s # procedure itself in a reliable manner. 802s try: 802s __NUMPY_SETUP__ 802s except NameError: 802s __NUMPY_SETUP__ = False 802s 802s if __NUMPY_SETUP__: 802s sys.stderr.write('Running from numpy source directory.\n') 802s else: 802s # Allow distributors to run custom init code before importing numpy.core 802s from . import _distributor_init 802s 802s try: 802s from numpy.__config__ import show as show_config 802s except ImportError as e: 802s msg = """Error importing numpy: you should not try to import numpy from 802s its source directory; please exit the numpy source tree, and relaunch 802s your python interpreter from there.""" 802s > raise ImportError(msg) from e 802s E ImportError: Error importing numpy: you should not try to import numpy from 802s E its source directory; please exit the numpy source tree, and relaunch 802s E your python interpreter from there. 802s 802s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 802s ____________________ FileWriteTestCase.testApostropheInOut _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ______________________ FileWriteTestCase.testBadBeginning ______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _____________________ FileWriteTestCase.testCopySaveFrame ______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ________________________ FileWriteTestCase.testDupName _________________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _______________________ FileWriteTestCase.testEmptyDict ________________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ____________________ FileWriteTestCase.testEmptyStringInOut ____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _______________________ FileWriteTestCase.testFirstBlock _______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ______________________ FileWriteTestCase.testGetLoopData _______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _______________________ FileWriteTestCase.testItemChange _______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ____________________ FileWriteTestCase.testLongStringInOut _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _____________________ FileWriteTestCase.testLoopDataInOut ______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ____________________ FileWriteTestCase.testLoopStringInOut _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ______________________ FileWriteTestCase.testNumberInOut _______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _____________________ FileWriteTestCase.testPermissiveRead _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _____________________ FileWriteTestCase.testPrefixProtocol _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _____________________ FileWriteTestCase.testSemiWhiteSpace _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _____________________ FileWriteTestCase.testStrayCharacter _____________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ______________________ FileWriteTestCase.testStringInOut _______________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s _______________________ FileWriteTestCase.testWrongLoop ________________________ 802s 802s self = 802s 802s def setUp(self): 802s """Write out a file, then read it in again. Non alphabetic ordering to 802s check order preservation and mixed case.""" 802s # fill up the block with stuff 802s items = (('_item_1','Some data'), 802s ('_item_3','34.2332'), 802s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s ('_item_2','Some_underline_data'), 802s ('_item_empty',''), 802s ('_item_quote',"'ABC"), 802s ('_item_apost','"def'), 802s ('_item_sws'," \n "), 802s ('_item_bad_beg',"data_journal"), 802s (('_item_5','_item_7','_item_6'), 802s ([1,2,3,4], 802s ['a','b','c','d'], 802s [5,6,7,8])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s # save block items as well 802s s_items = (('_sitem_1','Some save data'), 802s ('_sitem_2','Some_underline_data'), 802s ('_sitem_3','34.2332'), 802s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 802s (('_sitem_5','_sitem_6','_sitem_7'), 802s ([1,2,3,4], 802s [5,6,7,8], 802s ['a','b','c','d'])), 802s (('_string_1','_string_2'), 802s ([';this string begins with a semicolon', 802s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 802s ';just_any_old_semicolon-starting-string'], 802s ['a string with a final quote"', 802s 'a string with a " and a safe\';', 802s 'a string with a final \'']))) 802s self.cf = CifFile.CifBlock(items) 802s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 802s cif['Testblock'] = self.cf 802s # Add some comments 802s self.save_block = CifFile.CifBlock(s_items) 802s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 802s self.cfs = cif["test_save_frame"] 802s outfile = open('tests/test.cif','w') 802s outfile.write(str(cif)) 802s outfile.close() 802s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 802s self.df = self.ef['testblock'] 802s self.dfs = self.ef["test_save_frame"] 802s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 802s # test passing a stream directly 802s tstream = open('tests/test.cif') 802s > CifFile.CifFile(tstream,scantype="flex") 802s 802s TestPyCIFRW.py:616: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 802s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 802s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 802s proto_star = getattr(parser,"input")(prepared) 802s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 802s _token = self._peek('END', 'data_heading') 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 802s tok = self._scanner.token(self._pos, types) 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 802s self.scan(restrict) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = , restrict = ('END', 'data_heading') 802s 802s def interp_scan(self, restrict): 802s """Should scan another token and add it to the list, self.tokens, 802s and add the restriction to self.restrictions""" 802s # Prepare accepted pattern list 802s if restrict: 802s # only patterns in the 'restrict' parameter or in self.ignore 802s # are accepted 802s accepted_patterns=[] 802s > for p_name, p_regexp in self.patterns: 802s E AttributeError: 'Scanner' object has no attribute 'patterns' 802s 802s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 802s ----------------------------- Captured stdout call ----------------------------- 802s Writing Testblock, 802s All blocks output. 802s WARNING: using Python scanner although C scanner requested 802s ______________________ SimpleWriteTestCase.testNumpyArray ______________________ 802s 802s """ 802s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 802s 802s Please note that this module is private. All functions and objects 802s are available in the main ``numpy`` namespace - use that instead. 802s 802s """ 802s 802s import os 802s import warnings 802s 802s from numpy.version import version as __version__ 802s 802s 802s # disables OpenBLAS affinity setting of the main thread that limits 802s # python threads or processes to one core 802s env_added = [] 802s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 802s if envkey not in os.environ: 802s os.environ[envkey] = '1' 802s env_added.append(envkey) 802s 802s try: 802s > from . import multiarray 802s 802s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 802s from . import overrides 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """Implementation of __array_function__ overrides from NEP-18.""" 802s import collections 802s import functools 802s import os 802s 802s from .._utils import set_module 802s from .._utils._inspect import getargspec 802s > from numpy.core._multiarray_umath import ( 802s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 802s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 802s 802s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 802s 802s During handling of the above exception, another exception occurred: 802s 802s """ 802s NumPy 802s ===== 802s 802s Provides 802s 1. An array object of arbitrary homogeneous items 802s 2. Fast mathematical operations over arrays 802s 3. Linear Algebra, Fourier Transforms, Random Number Generation 802s 802s How to use the documentation 802s ---------------------------- 802s Documentation is available in two forms: docstrings provided 802s with the code, and a loose standing reference guide, available from 802s `the NumPy homepage `_. 802s 802s We recommend exploring the docstrings using 802s `IPython `_, an advanced Python shell with 802s TAB-completion and introspection capabilities. See below for further 802s instructions. 802s 802s The docstring examples assume that `numpy` has been imported as ``np``:: 802s 802s >>> import numpy as np 802s 802s Code snippets are indicated by three greater-than signs:: 802s 802s >>> x = 42 802s >>> x = x + 1 802s 802s Use the built-in ``help`` function to view a function's docstring:: 802s 802s >>> help(np.sort) 802s ... # doctest: +SKIP 802s 802s For some objects, ``np.info(obj)`` may provide additional help. This is 802s particularly true if you see the line "Help on ufunc object:" at the top 802s of the help() page. Ufuncs are implemented in C, not Python, for speed. 802s The native Python help() does not know how to view their help, but our 802s np.info() function does. 802s 802s To search for documents containing a keyword, do:: 802s 802s >>> np.lookfor('keyword') 802s ... # doctest: +SKIP 802s 802s General-purpose documents like a glossary and help on the basic concepts 802s of numpy are available under the ``doc`` sub-module:: 802s 802s >>> from numpy import doc 802s >>> help(doc) 802s ... # doctest: +SKIP 802s 802s Available subpackages 802s --------------------- 802s lib 802s Basic functions used by several sub-packages. 802s random 802s Core Random Tools 802s linalg 802s Core Linear Algebra Tools 802s fft 802s Core FFT routines 802s polynomial 802s Polynomial tools 802s testing 802s NumPy testing tools 802s distutils 802s Enhancements to distutils with support for 802s Fortran compilers support and more (for Python <= 3.11). 802s 802s Utilities 802s --------- 802s test 802s Run numpy unittests 802s show_config 802s Show numpy build configuration 802s matlib 802s Make everything matrices. 802s __version__ 802s NumPy version string 802s 802s Viewing documentation using IPython 802s ----------------------------------- 802s 802s Start IPython and import `numpy` usually under the alias ``np``: `import 802s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 802s examples into the shell. To see which functions are available in `numpy`, 802s type ``np.`` (where ```` refers to the TAB key), or use 802s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 802s down the list. To view the docstring for a function, use 802s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 802s the source code). 802s 802s Copies vs. in-place operation 802s ----------------------------- 802s Most of the functions in `numpy` return a copy of the array argument 802s (e.g., `np.sort`). In-place versions of these functions are often 802s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 802s Exceptions to this rule are documented. 802s 802s """ 802s import sys 802s import warnings 802s 802s from ._globals import _NoValue, _CopyMode 802s # These exceptions were moved in 1.25 and are hidden from __dir__() 802s from .exceptions import ( 802s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 802s TooHardError, AxisError) 802s 802s 802s # If a version with git hash was stored, use that instead 802s from . import version 802s from .version import __version__ 802s 802s # We first need to detect if we're being called as part of the numpy setup 802s # procedure itself in a reliable manner. 802s try: 802s __NUMPY_SETUP__ 802s except NameError: 802s __NUMPY_SETUP__ = False 802s 802s if __NUMPY_SETUP__: 802s sys.stderr.write('Running from numpy source directory.\n') 802s else: 802s # Allow distributors to run custom init code before importing numpy.core 802s from . import _distributor_init 802s 802s try: 802s > from numpy.__config__ import show as show_config 802s 802s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 802s from numpy.core._multiarray_umath import ( 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """ 802s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 802s 802s Please note that this module is private. All functions and objects 802s are available in the main ``numpy`` namespace - use that instead. 802s 802s """ 802s 802s import os 802s import warnings 802s 802s from numpy.version import version as __version__ 802s 802s 802s # disables OpenBLAS affinity setting of the main thread that limits 802s # python threads or processes to one core 802s env_added = [] 802s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 802s if envkey not in os.environ: 802s os.environ[envkey] = '1' 802s env_added.append(envkey) 802s 802s try: 802s from . import multiarray 802s except ImportError as exc: 802s import sys 802s msg = """ 802s 802s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 802s 802s Importing the numpy C-extensions failed. This error can happen for 802s many reasons, often due to issues with your setup or how NumPy was 802s installed. 802s 802s We have compiled some common reasons and troubleshooting tips at: 802s 802s https://numpy.org/devdocs/user/troubleshooting-importerror.html 802s 802s Please note and check the following: 802s 802s * The Python version is: Python%d.%d from "%s" 802s * The NumPy version is: "%s" 802s 802s and make sure that they are the versions you expect. 802s Please carefully study the documentation linked above for further help. 802s 802s Original error was: %s 802s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 802s __version__, exc) 802s > raise ImportError(msg) 802s E ImportError: 802s E 802s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 802s E 802s E Importing the numpy C-extensions failed. This error can happen for 802s E many reasons, often due to issues with your setup or how NumPy was 802s E installed. 802s E 802s E We have compiled some common reasons and troubleshooting tips at: 802s E 802s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 802s E 802s E Please note and check the following: 802s E 802s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 802s E * The NumPy version is: "1.26.4" 802s E 802s E and make sure that they are the versions you expect. 802s E Please carefully study the documentation linked above for further help. 802s E 802s E Original error was: No module named 'numpy.core._multiarray_umath' 802s 802s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 802s 802s The above exception was the direct cause of the following exception: 802s 802s self = 802s 802s def testNumpyArray(self): 802s """Check that an array can be output properly""" 802s > import numpy 802s 802s TestPyCIFRW.py:817: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """ 802s NumPy 802s ===== 802s 802s Provides 802s 1. An array object of arbitrary homogeneous items 802s 2. Fast mathematical operations over arrays 802s 3. Linear Algebra, Fourier Transforms, Random Number Generation 802s 802s How to use the documentation 802s ---------------------------- 802s Documentation is available in two forms: docstrings provided 802s with the code, and a loose standing reference guide, available from 802s `the NumPy homepage `_. 802s 802s We recommend exploring the docstrings using 802s `IPython `_, an advanced Python shell with 802s TAB-completion and introspection capabilities. See below for further 802s instructions. 802s 802s The docstring examples assume that `numpy` has been imported as ``np``:: 802s 802s >>> import numpy as np 802s 802s Code snippets are indicated by three greater-than signs:: 802s 802s >>> x = 42 802s >>> x = x + 1 802s 802s Use the built-in ``help`` function to view a function's docstring:: 802s 802s >>> help(np.sort) 802s ... # doctest: +SKIP 802s 802s For some objects, ``np.info(obj)`` may provide additional help. This is 802s particularly true if you see the line "Help on ufunc object:" at the top 802s of the help() page. Ufuncs are implemented in C, not Python, for speed. 802s The native Python help() does not know how to view their help, but our 802s np.info() function does. 802s 802s To search for documents containing a keyword, do:: 802s 802s >>> np.lookfor('keyword') 802s ... # doctest: +SKIP 802s 802s General-purpose documents like a glossary and help on the basic concepts 802s of numpy are available under the ``doc`` sub-module:: 802s 802s >>> from numpy import doc 802s >>> help(doc) 802s ... # doctest: +SKIP 802s 802s Available subpackages 802s --------------------- 802s lib 802s Basic functions used by several sub-packages. 802s random 802s Core Random Tools 802s linalg 802s Core Linear Algebra Tools 802s fft 802s Core FFT routines 802s polynomial 802s Polynomial tools 802s testing 802s NumPy testing tools 802s distutils 802s Enhancements to distutils with support for 802s Fortran compilers support and more (for Python <= 3.11). 802s 802s Utilities 802s --------- 802s test 802s Run numpy unittests 802s show_config 802s Show numpy build configuration 802s matlib 802s Make everything matrices. 802s __version__ 802s NumPy version string 802s 802s Viewing documentation using IPython 802s ----------------------------------- 802s 802s Start IPython and import `numpy` usually under the alias ``np``: `import 802s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 802s examples into the shell. To see which functions are available in `numpy`, 802s type ``np.`` (where ```` refers to the TAB key), or use 802s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 802s down the list. To view the docstring for a function, use 802s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 802s the source code). 802s 802s Copies vs. in-place operation 802s ----------------------------- 802s Most of the functions in `numpy` return a copy of the array argument 802s (e.g., `np.sort`). In-place versions of these functions are often 802s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 802s Exceptions to this rule are documented. 802s 802s """ 802s import sys 802s import warnings 802s 802s from ._globals import _NoValue, _CopyMode 802s # These exceptions were moved in 1.25 and are hidden from __dir__() 802s from .exceptions import ( 802s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 802s TooHardError, AxisError) 802s 802s 802s # If a version with git hash was stored, use that instead 802s from . import version 802s from .version import __version__ 802s 802s # We first need to detect if we're being called as part of the numpy setup 802s # procedure itself in a reliable manner. 802s try: 802s __NUMPY_SETUP__ 802s except NameError: 802s __NUMPY_SETUP__ = False 802s 802s if __NUMPY_SETUP__: 802s sys.stderr.write('Running from numpy source directory.\n') 802s else: 802s # Allow distributors to run custom init code before importing numpy.core 802s from . import _distributor_init 802s 802s try: 802s from numpy.__config__ import show as show_config 802s except ImportError as e: 802s msg = """Error importing numpy: you should not try to import numpy from 802s its source directory; please exit the numpy source tree, and relaunch 802s your python interpreter from there.""" 802s > raise ImportError(msg) from e 802s E ImportError: Error importing numpy: you should not try to import numpy from 802s E its source directory; please exit the numpy source tree, and relaunch 802s E your python interpreter from there. 802s 802s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 802s ______________________ SimpleWriteTestCase.testNumpyLoop _______________________ 802s 802s """ 802s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 802s 802s Please note that this module is private. All functions and objects 802s are available in the main ``numpy`` namespace - use that instead. 802s 802s """ 802s 802s import os 802s import warnings 802s 802s from numpy.version import version as __version__ 802s 802s 802s # disables OpenBLAS affinity setting of the main thread that limits 802s # python threads or processes to one core 802s env_added = [] 802s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 802s if envkey not in os.environ: 802s os.environ[envkey] = '1' 802s env_added.append(envkey) 802s 802s try: 802s > from . import multiarray 802s 802s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 802s from . import overrides 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """Implementation of __array_function__ overrides from NEP-18.""" 802s import collections 802s import functools 802s import os 802s 802s from .._utils import set_module 802s from .._utils._inspect import getargspec 802s > from numpy.core._multiarray_umath import ( 802s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 802s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 802s 802s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 802s 802s During handling of the above exception, another exception occurred: 802s 802s """ 802s NumPy 802s ===== 802s 802s Provides 802s 1. An array object of arbitrary homogeneous items 802s 2. Fast mathematical operations over arrays 802s 3. Linear Algebra, Fourier Transforms, Random Number Generation 802s 802s How to use the documentation 802s ---------------------------- 802s Documentation is available in two forms: docstrings provided 802s with the code, and a loose standing reference guide, available from 802s `the NumPy homepage `_. 802s 802s We recommend exploring the docstrings using 802s `IPython `_, an advanced Python shell with 802s TAB-completion and introspection capabilities. See below for further 802s instructions. 802s 802s The docstring examples assume that `numpy` has been imported as ``np``:: 802s 802s >>> import numpy as np 802s 802s Code snippets are indicated by three greater-than signs:: 802s 802s >>> x = 42 802s >>> x = x + 1 802s 802s Use the built-in ``help`` function to view a function's docstring:: 802s 802s >>> help(np.sort) 802s ... # doctest: +SKIP 802s 802s For some objects, ``np.info(obj)`` may provide additional help. This is 802s particularly true if you see the line "Help on ufunc object:" at the top 802s of the help() page. Ufuncs are implemented in C, not Python, for speed. 802s The native Python help() does not know how to view their help, but our 802s np.info() function does. 802s 802s To search for documents containing a keyword, do:: 802s 802s >>> np.lookfor('keyword') 802s ... # doctest: +SKIP 802s 802s General-purpose documents like a glossary and help on the basic concepts 802s of numpy are available under the ``doc`` sub-module:: 802s 802s >>> from numpy import doc 802s >>> help(doc) 802s ... # doctest: +SKIP 802s 802s Available subpackages 802s --------------------- 802s lib 802s Basic functions used by several sub-packages. 802s random 802s Core Random Tools 802s linalg 802s Core Linear Algebra Tools 802s fft 802s Core FFT routines 802s polynomial 802s Polynomial tools 802s testing 802s NumPy testing tools 802s distutils 802s Enhancements to distutils with support for 802s Fortran compilers support and more (for Python <= 3.11). 802s 802s Utilities 802s --------- 802s test 802s Run numpy unittests 802s show_config 802s Show numpy build configuration 802s matlib 802s Make everything matrices. 802s __version__ 802s NumPy version string 802s 802s Viewing documentation using IPython 802s ----------------------------------- 802s 802s Start IPython and import `numpy` usually under the alias ``np``: `import 802s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 802s examples into the shell. To see which functions are available in `numpy`, 802s type ``np.`` (where ```` refers to the TAB key), or use 802s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 802s down the list. To view the docstring for a function, use 802s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 802s the source code). 802s 802s Copies vs. in-place operation 802s ----------------------------- 802s Most of the functions in `numpy` return a copy of the array argument 802s (e.g., `np.sort`). In-place versions of these functions are often 802s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 802s Exceptions to this rule are documented. 802s 802s """ 802s import sys 802s import warnings 802s 802s from ._globals import _NoValue, _CopyMode 802s # These exceptions were moved in 1.25 and are hidden from __dir__() 802s from .exceptions import ( 802s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 802s TooHardError, AxisError) 802s 802s 802s # If a version with git hash was stored, use that instead 802s from . import version 802s from .version import __version__ 802s 802s # We first need to detect if we're being called as part of the numpy setup 802s # procedure itself in a reliable manner. 802s try: 802s __NUMPY_SETUP__ 802s except NameError: 802s __NUMPY_SETUP__ = False 802s 802s if __NUMPY_SETUP__: 802s sys.stderr.write('Running from numpy source directory.\n') 802s else: 802s # Allow distributors to run custom init code before importing numpy.core 802s from . import _distributor_init 802s 802s try: 802s > from numpy.__config__ import show as show_config 802s 802s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 802s from numpy.core._multiarray_umath import ( 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """ 802s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 802s 802s Please note that this module is private. All functions and objects 802s are available in the main ``numpy`` namespace - use that instead. 802s 802s """ 802s 802s import os 802s import warnings 802s 802s from numpy.version import version as __version__ 802s 802s 802s # disables OpenBLAS affinity setting of the main thread that limits 802s # python threads or processes to one core 802s env_added = [] 802s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 802s if envkey not in os.environ: 802s os.environ[envkey] = '1' 802s env_added.append(envkey) 802s 802s try: 802s from . import multiarray 802s except ImportError as exc: 802s import sys 802s msg = """ 802s 802s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 802s 802s Importing the numpy C-extensions failed. This error can happen for 802s many reasons, often due to issues with your setup or how NumPy was 802s installed. 802s 802s We have compiled some common reasons and troubleshooting tips at: 802s 802s https://numpy.org/devdocs/user/troubleshooting-importerror.html 802s 802s Please note and check the following: 802s 802s * The Python version is: Python%d.%d from "%s" 802s * The NumPy version is: "%s" 802s 802s and make sure that they are the versions you expect. 802s Please carefully study the documentation linked above for further help. 802s 802s Original error was: %s 802s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 802s __version__, exc) 802s > raise ImportError(msg) 802s E ImportError: 802s E 802s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 802s E 802s E Importing the numpy C-extensions failed. This error can happen for 802s E many reasons, often due to issues with your setup or how NumPy was 802s E installed. 802s E 802s E We have compiled some common reasons and troubleshooting tips at: 802s E 802s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 802s E 802s E Please note and check the following: 802s E 802s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 802s E * The NumPy version is: "1.26.4" 802s E 802s E and make sure that they are the versions you expect. 802s E Please carefully study the documentation linked above for further help. 802s E 802s E Original error was: No module named 'numpy.core._multiarray_umath' 802s 802s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 802s 802s The above exception was the direct cause of the following exception: 802s 802s self = 802s 802s def testNumpyLoop(self): 802s """Check that an array in a loop can be output properly""" 802s > import numpy 802s 802s TestPyCIFRW.py:827: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s """ 802s NumPy 802s ===== 802s 802s Provides 802s 1. An array object of arbitrary homogeneous items 802s 2. Fast mathematical operations over arrays 802s 3. Linear Algebra, Fourier Transforms, Random Number Generation 802s 802s How to use the documentation 802s ---------------------------- 802s Documentation is available in two forms: docstrings provided 802s with the code, and a loose standing reference guide, available from 802s `the NumPy homepage `_. 802s 802s We recommend exploring the docstrings using 802s `IPython `_, an advanced Python shell with 802s TAB-completion and introspection capabilities. See below for further 802s instructions. 802s 802s The docstring examples assume that `numpy` has been imported as ``np``:: 802s 802s >>> import numpy as np 802s 802s Code snippets are indicated by three greater-than signs:: 802s 802s >>> x = 42 802s >>> x = x + 1 802s 802s Use the built-in ``help`` function to view a function's docstring:: 802s 802s >>> help(np.sort) 802s ... # doctest: +SKIP 802s 802s For some objects, ``np.info(obj)`` may provide additional help. This is 802s particularly true if you see the line "Help on ufunc object:" at the top 802s of the help() page. Ufuncs are implemented in C, not Python, for speed. 802s The native Python help() does not know how to view their help, but our 802s np.info() function does. 802s 802s To search for documents containing a keyword, do:: 802s 802s >>> np.lookfor('keyword') 802s ... # doctest: +SKIP 802s 802s General-purpose documents like a glossary and help on the basic concepts 802s of numpy are available under the ``doc`` sub-module:: 802s 802s >>> from numpy import doc 802s >>> help(doc) 802s ... # doctest: +SKIP 802s 802s Available subpackages 802s --------------------- 802s lib 802s Basic functions used by several sub-packages. 802s random 802s Core Random Tools 802s linalg 802s Core Linear Algebra Tools 802s fft 802s Core FFT routines 802s polynomial 802s Polynomial tools 802s testing 802s NumPy testing tools 802s distutils 802s Enhancements to distutils with support for 802s Fortran compilers support and more (for Python <= 3.11). 802s 802s Utilities 802s --------- 802s test 802s Run numpy unittests 802s show_config 802s Show numpy build configuration 802s matlib 802s Make everything matrices. 802s __version__ 802s NumPy version string 802s 802s Viewing documentation using IPython 802s ----------------------------------- 802s 802s Start IPython and import `numpy` usually under the alias ``np``: `import 802s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 802s examples into the shell. To see which functions are available in `numpy`, 802s type ``np.`` (where ```` refers to the TAB key), or use 802s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 802s down the list. To view the docstring for a function, use 802s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 802s the source code). 802s 802s Copies vs. in-place operation 802s ----------------------------- 802s Most of the functions in `numpy` return a copy of the array argument 802s (e.g., `np.sort`). In-place versions of these functions are often 802s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 802s Exceptions to this rule are documented. 802s 802s """ 802s import sys 802s import warnings 802s 802s from ._globals import _NoValue, _CopyMode 802s # These exceptions were moved in 1.25 and are hidden from __dir__() 802s from .exceptions import ( 802s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 802s TooHardError, AxisError) 802s 802s 802s # If a version with git hash was stored, use that instead 802s from . import version 802s from .version import __version__ 802s 802s # We first need to detect if we're being called as part of the numpy setup 802s # procedure itself in a reliable manner. 802s try: 802s __NUMPY_SETUP__ 802s except NameError: 802s __NUMPY_SETUP__ = False 802s 802s if __NUMPY_SETUP__: 802s sys.stderr.write('Running from numpy source directory.\n') 802s else: 802s # Allow distributors to run custom init code before importing numpy.core 802s from . import _distributor_init 802s 802s try: 802s from numpy.__config__ import show as show_config 802s except ImportError as e: 802s msg = """Error importing numpy: you should not try to import numpy from 802s its source directory; please exit the numpy source tree, and relaunch 802s your python interpreter from there.""" 802s > raise ImportError(msg) from e 802s E ImportError: Error importing numpy: you should not try to import numpy from 802s E its source directory; please exit the numpy source tree, and relaunch 802s E your python interpreter from there. 802s 802s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 802s ____________________ DDLmValueTestCase.testMatrixConversion ____________________ 802s 802s self = 802s 802s def testMatrixConversion(self): 802s namedef = CifFile.CifBlock() 802s namedef['_type.container'] = 'Matrix' 802s namedef['_type.contents'] = 'Integer' 802s result = CifFile.convert_type(namedef)(self.testblock['_matrix.value']) 802s > self.assertTrue(result[1][2] == 6) 802s E AssertionError: False is not true 802s 802s TestPyCIFRW.py:1503: AssertionError 802s _______________________ DicEvalTestCase.testCalcOldAlias _______________________ 802s 802s self = 802s itemname = '_cell_volume' 802s 802s def GetFullItemValue(self,itemname): 802s """Return the value associated with `itemname`, and a boolean flagging whether 802s (True) or not (False) it is in a form suitable for calculation. False is 802s always returned for strings and `StarList` objects.""" 802s try: 802s > s,v = self.block[itemname.lower()] 802s E KeyError: '_cell_volume' 802s 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 802s 802s During handling of the above exception, another exception occurred: 802s 802s self = 802s key = '_cell_volume' 802s 802s def __getitem__(self,key): 802s if key == "saves": 802s raise StarError("""The saves key is deprecated. Access the save block from 802s the enclosing block collection (e.g. CIF or STAR file object)""") 802s try: 802s > rawitem,is_value = self.GetFullItemValue(key) 802s 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = 802s itemname = '_cell_volume' 802s 802s def GetFullItemValue(self,itemname): 802s """Return the value associated with `itemname`, and a boolean flagging whether 802s (True) or not (False) it is in a form suitable for calculation. False is 802s always returned for strings and `StarList` objects.""" 802s try: 802s s,v = self.block[itemname.lower()] 802s except KeyError: 802s > raise KeyError('Itemname %s not in datablock' % itemname) 802s E KeyError: 'Itemname _cell_volume not in datablock' 802s 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 802s 802s During handling of the above exception, another exception occurred: 802s 802s self = 802s 802s def testCalcOldAlias(self): 802s """Test that a calculation is performed for an old dataname""" 802s target = self.fb['_cell.volume'] 802s print("CalcOldAlias target is {!r}".format(target)) 802s del self.fb['_cell.volume'] 802s > self.assertTrue(abs(self.fb['_cell_volume']-float(target))<0.01) 802s 802s TestPyCIFRW.py:1824: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 802s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 802s result = in_this_func(*args,**kwargs) 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 802s result = pyfunc(cifdata) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s ciffile = 802s 802s > ??? 802s E NameError: name 'drel_runtime' is not defined 802s 802s :8: NameError 802s ----------------------------- Captured stdout call ----------------------------- 802s CIF_CORE3.0.06 is a DDLm dictionary 802s Import mode All applied to following frames 802s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 802s TEMPL_ATTR1.4.08 is a DDLm dictionary 802s Import mode All applied to following frames 802s [] 802s Loopable cats:[] 802s Expansion list:{} 802s Expansion cat/obj values: {} 802s Keys for categories{} 802s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 802s COM_VAL1.4.05 is a DDLm dictionary 802s Import mode All applied to following frames 802s [] 802s Loopable cats:[] 802s Expansion list:{} 802s Expansion cat/obj values: {} 802s Keys for categories{} 802s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 802s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 802s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 802s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 802s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 802s Doing full dictionary initialisation 802s Target id: _refln.a_calc 802s Target id: _exptl_crystal.density_diffrn 802s Target id: geom_torsion 802s Syntax error at position 1410, line 599 token =, value = 802s Surrounding text: .atom_site_label_1 = m1.label 802s .atom_site_label_2 *= m2.label 802s .atom_site_label_3 = m3.label 802s 802s Syntax error in method for geom_torsion; leaving as is 802s ("", 'SyntaxError()') 802s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 802s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 802s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 802s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 802s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 802s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 802s tok = call_errorfunc(self.errorfunc, errtoken, self) 802s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 802s r = errorfunc(token) 802s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 802s raise SyntaxError 802s None 802s Target id: _refln.f_complex 802s Found explicit loop category alias: r for refln 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_type_scat 802s Target id: _refln.f_meas 802s Target id: _refln.form_factor_table 802s Found explicit loop category alias: r for refln 802s Target id: _atom_site_aniso.matrix_u 802s Found explicit loop category alias: a for atom_site_aniso 802s Target id: _atom_site_aniso.type_symbol 802s Target id: _cell.vector_a 802s Target id: _geom_hbond.angle_dha 802s Found explicit loop category alias: a for geom_hbond 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Target id: _cell.reciprocal_metric_tensor 802s Found explicit loop category alias: c for cell 802s Target id: _atom_type_scat.cromer_mann_coeffs 802s Found explicit loop category alias: t for atom_type_scat 802s Target id: _atom_site.cartn_xyz 802s Found explicit loop category alias: a for atom_site 802s Target id: _atom_type_scat.dispersion_real 802s Found explicit loop category alias: q for atom_type_scat 802s Target id: _atom_sites_cartn_transform.mat_12 802s Target id: _refine_ls.r_factor_all 802s Target id: atom_type 802s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 802s typelist = list() 802s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_atom_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range1 = range(len(ciffile[__pycitems[0]])) 802s for __pi1 in __loop_range1: 802s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 802s if type not in typelist: 802s typelist = drel_runtime.aug_append(typelist,type) 802s 802s 802s 802s for type in copy(typelist): 802s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 802s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 802s 802s 802s 802s Target id: _diffrn_reflns_transf_matrix.tij 802s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 802s Target id: _diffrn_standard_refln.hkl 802s Found explicit loop category alias: d for diffrn_standard_refln 802s Target id: _atom_site_aniso.matrix_b 802s Found explicit loop category alias: a for atom_site_aniso 802s Target id: _refln.f_meas_su 802s Target id: _cell.convert_uiso_to_uij 802s Found explicit loop category alias: c for cell 802s Target id: _atom_site.type_symbol 802s Target id: _atom_sites_fract_transform.matrix 802s Found explicit loop category alias: a for atom_sites_fract_transform 802s Target id: _geom_angle.value 802s Found explicit loop category alias: a for geom_angle 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Target id: _cell.reciprocal_vector_b 802s Found explicit loop category alias: c for cell 802s Target id: _exptl_crystal.f_000 802s Target id: _atom_sites_cartn_transform.vector 802s Target id: _atom_type.key 802s Target id: _cell.vector_b 802s Target id: _cell.reciprocal_vector_a 802s Found explicit loop category alias: c for cell 802s Target id: _geom_contact.distance 802s Found explicit loop category alias: c for geom_contact 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Target id: _display_colour.rgb 802s Found explicit loop category alias: c for display_colour 802s Target id: _space_group.crystal_system 802s Target id: geom_bond 802s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 802s dmin = ciffile['_geom.bond_distance_min'] 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range1 = range(len(ciffile[__pycitems[0]])) 802s for i in __loop_range1: 802s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range2 = range(len(ciffile[__pycitems[0]])) 802s for j in __loop_range2: 802s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 802s continue 802s 802s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 802s 802s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 802s continue 802s 802s 802s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 802s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 802s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 802s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 802s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 802s 802s 802s 802s 802s 802s 802s Target id: _diffrn_reflns.limit_min 802s Found explicit loop category alias: t for diffrn_reflns 802s Target id: _cell.vector_c 802s Target id: _space_group.multiplicity 802s Target id: _cell.reciprocal_length_b 802s Target id: _refln.b_calc 802s Target id: _cell.reciprocal_length_a 802s Target id: _space_group_symop.id 802s Target id: _atom_sites_fract_transform.vector 802s Found explicit loop category alias: t for atom_sites_fract_transform 802s Target id: _atom_type_scat.dispersion 802s Found explicit loop category alias: s for atom_type_scat 802s Target id: _atom_sites_cartn_transform.mat_33 802s Target id: _atom_type.number_in_cell 802s Found explicit loop category alias: t for atom_type 802s Target id: _cell.reciprocal_vector_c 802s Found explicit loop category alias: c for cell 802s Target id: _cell.volume 802s Found explicit loop category alias: c for cell 802s Target id: _model_site.adp_eigen_system 802s Target id: _diffrn_orient_refln.hkl 802s Found explicit loop category alias: a for diffrn_orient_refln 802s Target id: _atom_sites_cartn_transform.mat_11 802s Target id: _refln.hkl 802s Found explicit loop category alias: r for refln 802s Target id: _cell.reciprocal_orthogonal_matrix 802s Target id: geom_contact 802s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range1 = range(len(ciffile[__pycitems[0]])) 802s for __pi1 in __loop_range1: 802s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 802s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 802s 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range2 = range(len(ciffile[__pycitems[0]])) 802s for __pi2 in __loop_range2: 802s if ciffile["_model_site.symop"][__pi2]!='1_555': 802s continue 802s 802s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 802s 802s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 802s 802s label = ciffile["_model_site.label"][__pi2] 802s 802s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_space_group_symop.id'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range3 = range(len(ciffile[__pycitems[0]])) 802s for ns in __loop_range3: 802s 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]) 802s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 802s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 802s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 802s tran = list( StarList([i,j,k])) 802s bxyz = drel_runtime.drel_add(axyz,tran) 802s 802s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 802s 802s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 802s 802s if dradc: 802s continue 802s 802s 802s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 802s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 802s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 802s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 802s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 802s 802s 802s 802s 802s 802s 802s 802s 802s 802s 802s 802s 802s Target id: _model_site.adp_matrix_beta 802s Found explicit loop category alias: m for model_site 802s Set sub_subject to atom_site 802s Set sub_subject to space_group_symop 802s Target id: _space_group_symop.r 802s Target id: _refln.a_meas 802s Target id: _model_site.fract_xyz 802s Found explicit loop category alias: m for model_site 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Target id: _refln.f_calc 802s Target id: _diffrn_orient_matrix.ubij 802s Found explicit loop category alias: o for diffrn_orient_matrix 802s Target id: _diffrn_refln.hkl 802s Found explicit loop category alias: a for diffrn_refln 802s Target id: _model_site.radius_contact 802s Found explicit loop category alias: m for model_site 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_type 802s Target id: _cell.metric_tensor 802s Found explicit loop category alias: c for cell 802s Target id: _refln.f_squared_meas 802s Target id: _model_site.cartn_xyz 802s Found explicit loop category alias: m for model_site 802s Target id: _atom_sites_cartn_transform.mat_31 802s Target id: _atom_type_scat.hi_ang_fox_coeffs 802s Found explicit loop category alias: t for atom_type_scat 802s Target id: _space_group_symop.seitz_matrix 802s Target id: geom_angle 802s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 802s dmin = ciffile['_geom.bond_distance_min'] 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range1 = range(len(ciffile[__pycitems[0]])) 802s for i in __loop_range1: 802s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range2 = range(len(ciffile[__pycitems[0]])) 802s for j in __loop_range2: 802s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 802s continue 802s 802s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 802s 802s d1 = numpy.linalg.norm( v1) 802s 802s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 802s continue 802s 802s 802s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 802s 802s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_model_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range3 = range(len(ciffile[__pycitems[0]])) 802s __loop_range3 = [a for a in __loop_range3 if a > j] 802s for k in __loop_range3: 802s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 802s continue 802s 802s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 802s 802s d2 = numpy.linalg.norm( v2) 802s 802s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 802s continue 802s 802s 802s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 802s 802s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 802s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 802s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 802s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 802s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 802s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 802s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 802s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 802s 802s 802s 802s 802s 802s 802s 802s 802s Target id: _atom_site.tensor_beta 802s Found explicit loop category alias: a for atom_site 802s Target id: _atom_type_scat.dispersion_imag 802s Found explicit loop category alias: q for atom_type_scat 802s Target id: _refine_diff.density_max 802s Target id: _atom_sites_cartn_transform.matrix 802s Target id: _diffrn_reflns.limit_max 802s Found explicit loop category alias: t for diffrn_reflns 802s Target id: _geom_hbond.distance_ha 802s Found explicit loop category alias: g for geom_hbond 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Target id: _geom_hbond.distance_dh 802s Found explicit loop category alias: g for geom_hbond 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_site 802s Target id: _refine_diff.density_rms 802s Target id: _cell.convert_uij_to_betaij 802s Found explicit loop category alias: c for cell 802s Target id: _atom_site.fract_xyz 802s Found explicit loop category alias: a for atom_site 802s Target id: _exptl_crystal_face.hkl 802s Found explicit loop category alias: f for exptl_crystal_face 802s Target id: _cell.reciprocal_length_c 802s Target id: _refln.intensity_calc 802s Target id: _atom_site.site_symmetry_multiplicity 802s Found explicit loop category alias: a for atom_site 802s Target id: _atom_sites_cartn_transform.mat_13 802s Target id: _atom_sites_cartn_transform.mat_21 802s Target id: _refine_diff.density_min 802s Target id: _exptl_crystal.colour 802s Target id: model_site 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_type 802s Found category used as item tag: subscribing 802s Set sub_subject to atom_type 802s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 802s atomlist = list() 802s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_atom_site.label'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range1 = range(len(ciffile[__pycitems[0]])) 802s for __pi1 in __loop_range1: 802s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 802s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 802s 802s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 802s 802s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 802s 802s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 802s 802s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 802s 802s 802s molelist = list() 802s dmin = ciffile['_geom.bond_distance_min'] 802s m = 0 802s n = 0 802s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 802s if m1!=0: 802s continue 802s 802s m = drel_runtime.aug_add(m,1) 802s 802s n = drel_runtime.aug_add(n,1) 802s 802s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 802s 802s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 802s 802s while True: 802s connect = "no" 802s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 802s if m2!=m: 802s continue 802s 802s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 802s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 802s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 802s print('names in cat = %s' % repr(__pyallitems)) 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('names in cat -> %s' % repr(__pycitems)) 802s if len(__pycitems)==0: 802s __pydummy = ciffile['_space_group_symop.id'] 802s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 802s print('After category creation, names in cat ->' + repr(__pycitems)) 802s 802s __loop_range2 = range(len(ciffile[__pycitems[0]])) 802s for ns in __loop_range2: 802s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 802s bxyz,tran = Closest( axyz,a2,ciffile) 802s 802s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 802s 802s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 802s 802s if d>dmin and d 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 }"] 802s 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 }"] 802s 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 }"] 802s 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 }'] 802s 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 }'] 802s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 802s def Symop (n,t,ciffile): 802s d = drel_runtime.drel_add(t,5) 802s 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])) 802s 802s 802s return Symop 802s 802s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 802s def SeitzFromJones (j,ciffile): 802s joneschrs = "123456xyz/,+- " 802s 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') 802s 802s axis = 0 802s 802s sign = 1 802s 802s inum = 0 802s 802s for i in range(0,numpy.subtract(len( j),1)+1,1): 802s c = j[i] 802s if c not in joneschrs: 802s print( 'illegal char in symmetry xyz') 802s 802s 802s if c==' ': 802s continue 802s 802s 802s if c==',': 802s axis = drel_runtime.aug_add(axis,1) 802s inum = 0 802s 802s sign = 1 802s 802s 802s elif c=='+': 802s sign = drel_runtime.drel_dot(+1,1) 802s 802s elif c=='-': 802s sign = drel_runtime.drel_dot(-1,1) 802s 802s elif c=='x': 802s s[axis,0] = sign 802s 802s elif c=='y': 802s s[axis,1] = sign 802s 802s elif c=='z': 802s s[axis,2] = sign 802s 802s else: 802s if inum==0: 802s m = int( c) 802s 802s if inum==1 and c!='/': 802s print( 'illegal num in symmetry xyz') 802s 802s 802s if inum==2: 802s n = int( c) 802s if n==5: 802s print( 'illegal translation in symmetry xyz') 802s 802s 802s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 802s 802s sign = 1 802s 802s 802s 802s inum = drel_runtime.aug_add(inum,1) 802s 802s 802s 802s 802s 802s SeitzFromJones = s 802s 802s 802s return SeitzFromJones 802s 802s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 802s def AtomType (s,ciffile): 802s m = len( s) 802s n = 1 802s 802s if m>1 and s[1] not in '0123456789': 802s n = 2 802s 802s 802s if m>2 and s[2] in '+-': 802s n = 3 802s 802s 802s if m>3 and s[3] in '+-': 802s n = 4 802s 802s 802s AtomType = s[0:n] 802s 802s 802s return AtomType 802s 802s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 802s def SymKey (s,ciffile): 802s if s=='.': 802s n = 1 802s 802s else: 802s n = int( s[0]) 802s 802s SymKey = n 802s 802s 802s return SymKey 802s 802s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 802s def SymLat (s,ciffile): 802s if s[0]==' ': 802s v = StarList([5,5,5]) 802s 802s else: 802s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 802s 802s SymLat = numpy.subtract(v,5) 802s 802s 802s return SymLat 802s 802s Set sub_subject to space_group_symop 802s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 802s def SymEquiv (c,x,ciffile): 802s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 802s 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)) 802s 802s 802s return SymEquiv 802s 802s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 802s def Closest (v,w,ciffile): 802s d = numpy.subtract(v,w) 802s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 802s 802s Closest = list( [drel_runtime.drel_add(v,t),t]) 802s 802s 802s return Closest 802s 802s _cell.volume: is_value False provide_value False value '635.3' 802s CalcOldAlias target is '635.3' 802s All recursive calls will set allow_defaults to False 802s Recursion watch: call stack: ['_cell_volume'] 802s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 802s Executing function for _cell.volume: 802s Can't import numerical python, this method may not work 802s ______________________ DicEvalTestCase.testCategoryMethod ______________________ 802s 802s self = 802s itemname = 'model_site' 802s 802s def GetFullItemValue(self,itemname): 802s """Return the value associated with `itemname`, and a boolean flagging whether 802s (True) or not (False) it is in a form suitable for calculation. False is 802s always returned for strings and `StarList` objects.""" 802s try: 802s > s,v = self.block[itemname.lower()] 802s E KeyError: 'model_site' 802s 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 802s 802s During handling of the above exception, another exception occurred: 802s 802s self = , key = 'model_site' 802s 802s def __getitem__(self,key): 802s if key == "saves": 802s raise StarError("""The saves key is deprecated. Access the save block from 802s the enclosing block collection (e.g. CIF or STAR file object)""") 802s try: 802s > rawitem,is_value = self.GetFullItemValue(key) 802s 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s self = 802s itemname = 'model_site' 802s 802s def GetFullItemValue(self,itemname): 802s """Return the value associated with `itemname`, and a boolean flagging whether 802s (True) or not (False) it is in a form suitable for calculation. False is 802s always returned for strings and `StarList` objects.""" 802s try: 802s s,v = self.block[itemname.lower()] 802s except KeyError: 802s > raise KeyError('Itemname %s not in datablock' % itemname) 802s E KeyError: 'Itemname model_site not in datablock' 802s 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 802s 802s During handling of the above exception, another exception occurred: 802s 802s self = 802s 802s def testCategoryMethod(self): 802s """Test that a category method calculates and updates""" 802s # delete pre-existing values 802s del self.fb['_model_site.adp_eigen_system'] 802s del self.fb["_model_site.label"] 802s del self.fb["_model_site.symop"] 802s self.fb.provide_value = True 802s > result = self.fb['model_site'] 802s 802s TestPyCIFRW.py:1845: 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 802s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 802s result = in_this_func(*args,**kwargs) 802s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 802s result = pyfunc(cifdata) 802s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 802s 802s ciffile = 802s 802s > ??? 802s E NameError: name 'drel_runtime' is not defined 802s 802s :22: NameError 802s ----------------------------- Captured stdout call ----------------------------- 802s CIF_CORE3.0.06 is a DDLm dictionary 810s Import mode All applied to following frames 810s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 810s TEMPL_ATTR1.4.08 is a DDLm dictionary 810s Import mode All applied to following frames 810s [] 810s Loopable cats:[] 810s Expansion list:{} 810s Expansion cat/obj values: {} 810s Keys for categories{} 810s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 810s COM_VAL1.4.05 is a DDLm dictionary 810s Import mode All applied to following frames 810s [] 810s Loopable cats:[] 810s Expansion list:{} 810s Expansion cat/obj values: {} 810s Keys for categories{} 810s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 810s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 810s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 810s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 810s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 810s Doing full dictionary initialisation 810s Target id: _refln.a_calc 810s Target id: _exptl_crystal.density_diffrn 810s Target id: geom_torsion 810s Syntax error at position 1410, line 6653 token =, value = 810s Surrounding text: .atom_site_label_1 = m1.label 810s .atom_site_label_2 *= m2.label 810s .atom_site_label_3 = m3.label 810s 810s Syntax error in method for geom_torsion; leaving as is 810s ("", 'SyntaxError()') 810s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 810s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 810s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 810s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 810s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 810s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 810s tok = call_errorfunc(self.errorfunc, errtoken, self) 810s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 810s r = errorfunc(token) 810s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 810s raise SyntaxError 810s None 810s Target id: _refln.f_complex 810s Found explicit loop category alias: r for refln 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_type_scat 810s Target id: _refln.f_meas 810s Target id: _refln.form_factor_table 810s Found explicit loop category alias: r for refln 810s Target id: _atom_site_aniso.matrix_u 810s Found explicit loop category alias: a for atom_site_aniso 810s Target id: _atom_site_aniso.type_symbol 810s Target id: _cell.vector_a 810s Target id: _geom_hbond.angle_dha 810s Found explicit loop category alias: a for geom_hbond 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _cell.reciprocal_metric_tensor 810s Found explicit loop category alias: c for cell 810s Target id: _atom_type_scat.cromer_mann_coeffs 810s Found explicit loop category alias: t for atom_type_scat 810s Target id: _atom_site.cartn_xyz 810s Found explicit loop category alias: a for atom_site 810s Target id: _atom_type_scat.dispersion_real 810s Found explicit loop category alias: q for atom_type_scat 810s Target id: _atom_sites_cartn_transform.mat_12 810s Target id: _refine_ls.r_factor_all 810s Target id: atom_type 810s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 810s typelist = list() 810s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_atom_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for __pi1 in __loop_range1: 810s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 810s if type not in typelist: 810s typelist = drel_runtime.aug_append(typelist,type) 810s 810s 810s 810s for type in copy(typelist): 810s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 810s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 810s 810s 810s 810s Target id: _diffrn_reflns_transf_matrix.tij 810s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 810s Target id: _diffrn_standard_refln.hkl 810s Found explicit loop category alias: d for diffrn_standard_refln 810s Target id: _atom_site_aniso.matrix_b 810s Found explicit loop category alias: a for atom_site_aniso 810s Target id: _refln.f_meas_su 810s Target id: _cell.convert_uiso_to_uij 810s Found explicit loop category alias: c for cell 810s Target id: _atom_site.type_symbol 810s Target id: _atom_sites_fract_transform.matrix 810s Found explicit loop category alias: a for atom_sites_fract_transform 810s Target id: _geom_angle.value 810s Found explicit loop category alias: a for geom_angle 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _cell.reciprocal_vector_b 810s Found explicit loop category alias: c for cell 810s Target id: _exptl_crystal.f_000 810s Target id: _atom_sites_cartn_transform.vector 810s Target id: _atom_type.key 810s Target id: _cell.vector_b 810s Target id: _cell.reciprocal_vector_a 810s Found explicit loop category alias: c for cell 810s Target id: _geom_contact.distance 810s Found explicit loop category alias: c for geom_contact 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _display_colour.rgb 810s Found explicit loop category alias: c for display_colour 810s Target id: _space_group.crystal_system 810s Target id: geom_bond 810s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 810s dmin = ciffile['_geom.bond_distance_min'] 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for i in __loop_range1: 810s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for j in __loop_range2: 810s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 810s continue 810s 810s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 810s 810s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 810s continue 810s 810s 810s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 810s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 810s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 810s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 810s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 810s 810s 810s 810s 810s 810s 810s Target id: _diffrn_reflns.limit_min 810s Found explicit loop category alias: t for diffrn_reflns 810s Target id: _cell.vector_c 810s Target id: _space_group.multiplicity 810s Target id: _cell.reciprocal_length_b 810s Target id: _refln.b_calc 810s Target id: _cell.reciprocal_length_a 810s Target id: _space_group_symop.id 810s Target id: _atom_sites_fract_transform.vector 810s Found explicit loop category alias: t for atom_sites_fract_transform 810s Target id: _atom_type_scat.dispersion 810s Found explicit loop category alias: s for atom_type_scat 810s Target id: _atom_sites_cartn_transform.mat_33 810s Target id: _atom_type.number_in_cell 810s Found explicit loop category alias: t for atom_type 810s Target id: _cell.reciprocal_vector_c 810s Found explicit loop category alias: c for cell 810s Target id: _cell.volume 810s Found explicit loop category alias: c for cell 810s Target id: _model_site.adp_eigen_system 810s Target id: _diffrn_orient_refln.hkl 810s Found explicit loop category alias: a for diffrn_orient_refln 810s Target id: _atom_sites_cartn_transform.mat_11 810s Target id: _refln.hkl 810s Found explicit loop category alias: r for refln 810s Target id: _cell.reciprocal_orthogonal_matrix 810s Target id: geom_contact 810s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for __pi1 in __loop_range1: 810s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 810s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 810s 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for __pi2 in __loop_range2: 810s if ciffile["_model_site.symop"][__pi2]!='1_555': 810s continue 810s 810s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 810s 810s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 810s 810s label = ciffile["_model_site.label"][__pi2] 810s 810s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_space_group_symop.id'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range3 = range(len(ciffile[__pycitems[0]])) 810s for ns in __loop_range3: 810s 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]) 810s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 810s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 810s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 810s tran = list( StarList([i,j,k])) 810s bxyz = drel_runtime.drel_add(axyz,tran) 810s 810s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 810s 810s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 810s 810s if dradc: 810s continue 810s 810s 810s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 810s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 810s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 810s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 810s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s Target id: _model_site.adp_matrix_beta 810s Found explicit loop category alias: m for model_site 810s Set sub_subject to atom_site 810s Set sub_subject to space_group_symop 810s Target id: _space_group_symop.r 810s Target id: _refln.a_meas 810s Target id: _model_site.fract_xyz 810s Found explicit loop category alias: m for model_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _refln.f_calc 810s Target id: _diffrn_orient_matrix.ubij 810s Found explicit loop category alias: o for diffrn_orient_matrix 810s Target id: _diffrn_refln.hkl 810s Found explicit loop category alias: a for diffrn_refln 810s Target id: _model_site.radius_contact 810s Found explicit loop category alias: m for model_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_type 810s Target id: _cell.metric_tensor 810s Found explicit loop category alias: c for cell 810s Target id: _refln.f_squared_meas 810s Target id: _model_site.cartn_xyz 810s Found explicit loop category alias: m for model_site 810s Target id: _atom_sites_cartn_transform.mat_31 810s Target id: _atom_type_scat.hi_ang_fox_coeffs 810s Found explicit loop category alias: t for atom_type_scat 810s Target id: _space_group_symop.seitz_matrix 810s Target id: geom_angle 810s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 810s dmin = ciffile['_geom.bond_distance_min'] 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for i in __loop_range1: 810s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for j in __loop_range2: 810s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 810s continue 810s 810s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 810s 810s d1 = numpy.linalg.norm( v1) 810s 810s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 810s continue 810s 810s 810s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 810s 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range3 = range(len(ciffile[__pycitems[0]])) 810s __loop_range3 = [a for a in __loop_range3 if a > j] 810s for k in __loop_range3: 810s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 810s continue 810s 810s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 810s 810s d2 = numpy.linalg.norm( v2) 810s 810s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 810s continue 810s 810s 810s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 810s 810s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 810s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 810s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 810s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 810s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 810s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 810s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 810s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 810s 810s 810s 810s 810s 810s 810s 810s 810s Target id: _atom_site.tensor_beta 810s Found explicit loop category alias: a for atom_site 810s Target id: _atom_type_scat.dispersion_imag 810s Found explicit loop category alias: q for atom_type_scat 810s Target id: _refine_diff.density_max 810s Target id: _atom_sites_cartn_transform.matrix 810s Target id: _diffrn_reflns.limit_max 810s Found explicit loop category alias: t for diffrn_reflns 810s Target id: _geom_hbond.distance_ha 810s Found explicit loop category alias: g for geom_hbond 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _geom_hbond.distance_dh 810s Found explicit loop category alias: g for geom_hbond 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _refine_diff.density_rms 810s Target id: _cell.convert_uij_to_betaij 810s Found explicit loop category alias: c for cell 810s Target id: _atom_site.fract_xyz 810s Found explicit loop category alias: a for atom_site 810s Target id: _exptl_crystal_face.hkl 810s Found explicit loop category alias: f for exptl_crystal_face 810s Target id: _cell.reciprocal_length_c 810s Target id: _refln.intensity_calc 810s Target id: _atom_site.site_symmetry_multiplicity 810s Found explicit loop category alias: a for atom_site 810s Target id: _atom_sites_cartn_transform.mat_13 810s Target id: _atom_sites_cartn_transform.mat_21 810s Target id: _refine_diff.density_min 810s Target id: _exptl_crystal.colour 810s Target id: model_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_type 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_type 810s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 810s atomlist = list() 810s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_atom_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for __pi1 in __loop_range1: 810s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 810s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 810s 810s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 810s 810s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 810s 810s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 810s 810s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 810s 810s 810s molelist = list() 810s dmin = ciffile['_geom.bond_distance_min'] 810s m = 0 810s n = 0 810s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 810s if m1!=0: 810s continue 810s 810s m = drel_runtime.aug_add(m,1) 810s 810s n = drel_runtime.aug_add(n,1) 810s 810s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 810s 810s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 810s 810s while True: 810s connect = "no" 810s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 810s if m2!=m: 810s continue 810s 810s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 810s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 810s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_space_group_symop.id'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for ns in __loop_range2: 810s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 810s bxyz,tran = Closest( axyz,a2,ciffile) 810s 810s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 810s 810s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 810s 810s if d>dmin and d 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 }"] 810s 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 }"] 810s 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 }"] 810s 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 }'] 810s 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 }'] 810s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 810s def Symop (n,t,ciffile): 810s d = drel_runtime.drel_add(t,5) 810s 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])) 810s 810s 810s return Symop 810s 810s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 810s def SeitzFromJones (j,ciffile): 810s joneschrs = "123456xyz/,+- " 810s 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') 810s 810s axis = 0 810s 810s sign = 1 810s 810s inum = 0 810s 810s for i in range(0,numpy.subtract(len( j),1)+1,1): 810s c = j[i] 810s if c not in joneschrs: 810s print( 'illegal char in symmetry xyz') 810s 810s 810s if c==' ': 810s continue 810s 810s 810s if c==',': 810s axis = drel_runtime.aug_add(axis,1) 810s inum = 0 810s 810s sign = 1 810s 810s 810s elif c=='+': 810s sign = drel_runtime.drel_dot(+1,1) 810s 810s elif c=='-': 810s sign = drel_runtime.drel_dot(-1,1) 810s 810s elif c=='x': 810s s[axis,0] = sign 810s 810s elif c=='y': 810s s[axis,1] = sign 810s 810s elif c=='z': 810s s[axis,2] = sign 810s 810s else: 810s if inum==0: 810s m = int( c) 810s 810s if inum==1 and c!='/': 810s print( 'illegal num in symmetry xyz') 810s 810s 810s if inum==2: 810s n = int( c) 810s if n==5: 810s print( 'illegal translation in symmetry xyz') 810s 810s 810s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 810s 810s sign = 1 810s 810s 810s 810s inum = drel_runtime.aug_add(inum,1) 810s 810s 810s 810s 810s 810s SeitzFromJones = s 810s 810s 810s return SeitzFromJones 810s 810s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 810s def AtomType (s,ciffile): 810s m = len( s) 810s n = 1 810s 810s if m>1 and s[1] not in '0123456789': 810s n = 2 810s 810s 810s if m>2 and s[2] in '+-': 810s n = 3 810s 810s 810s if m>3 and s[3] in '+-': 810s n = 4 810s 810s 810s AtomType = s[0:n] 810s 810s 810s return AtomType 810s 810s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 810s def SymKey (s,ciffile): 810s if s=='.': 810s n = 1 810s 810s else: 810s n = int( s[0]) 810s 810s SymKey = n 810s 810s 810s return SymKey 810s 810s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 810s def SymLat (s,ciffile): 810s if s[0]==' ': 810s v = StarList([5,5,5]) 810s 810s else: 810s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 810s 810s SymLat = numpy.subtract(v,5) 810s 810s 810s return SymLat 810s 810s Set sub_subject to space_group_symop 810s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 810s def SymEquiv (c,x,ciffile): 810s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 810s 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)) 810s 810s 810s return SymEquiv 810s 810s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 810s def Closest (v,w,ciffile): 810s d = numpy.subtract(v,w) 810s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 810s 810s Closest = list( [drel_runtime.drel_add(v,t),t]) 810s 810s 810s return Closest 810s 810s All recursive calls will set allow_defaults to False 810s Recursion watch: call stack: ['model_site'] 810s Aliases for model_site: [] 810s **Tried pullbacks, obtained for MODEL {} 810s Executing function for model_site: 810s Can't import numerical python, this method may not work 810s names in cat = {'_atom_site.label_component_2', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_33', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_y', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su'} 810s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_23'] 810s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 810s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 810s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 810s Executing function for _atom_site.fract_xyz: 810s _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)'] 810s _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)'] 810s _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)'] 810s Function passed variables 0.5505 0.6374 0.1605 810s Can't import numerical python, this method may not work 810s Function passed variables 0.4009 0.5162 0.229 810s Can't import numerical python, this method may not work 810s Function passed variables 0.2501 0.5707 0.6014 810s Can't import numerical python, this method may not work 810s Function passed variables 0.417 0.693 0.4954 810s Can't import numerical python, this method may not work 810s Function passed variables 0.3145 0.6704 0.6425 810s Can't import numerical python, this method may not work 810s Function passed variables 0.2789 0.7488 0.8378 810s Can't import numerical python, this method may not work 810s Function passed variables 0.3417 0.8529 0.8859 810s Can't import numerical python, this method may not work 810s Function passed variables 0.4445 0.8778 0.7425 810s Can't import numerical python, this method may not work 810s Function passed variables 0.4797 0.7975 0.5487 810s Can't import numerical python, this method may not work 810s Function passed variables 0.4549 0.6092 0.2873 810s Can't import numerical python, this method may not work 810s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.label', '_atom_site.fract_y', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_x'] 810s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 810s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 810s 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']} 810s 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]] 810s ________________________ DicEvalTestCase.testCellVolume ________________________ 810s 810s self = 810s itemname = '_cell.volume' 810s 810s def GetFullItemValue(self,itemname): 810s """Return the value associated with `itemname`, and a boolean flagging whether 810s (True) or not (False) it is in a form suitable for calculation. False is 810s always returned for strings and `StarList` objects.""" 810s try: 810s > s,v = self.block[itemname.lower()] 810s E KeyError: '_cell.volume' 810s 810s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 810s 810s During handling of the above exception, another exception occurred: 810s 810s self = 810s key = '_cell.volume' 810s 810s def __getitem__(self,key): 810s if key == "saves": 810s raise StarError("""The saves key is deprecated. Access the save block from 810s the enclosing block collection (e.g. CIF or STAR file object)""") 810s try: 810s > rawitem,is_value = self.GetFullItemValue(key) 810s 810s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 810s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 810s 810s self = 810s itemname = '_cell.volume' 810s 810s def GetFullItemValue(self,itemname): 810s """Return the value associated with `itemname`, and a boolean flagging whether 810s (True) or not (False) it is in a form suitable for calculation. False is 810s always returned for strings and `StarList` objects.""" 810s try: 810s s,v = self.block[itemname.lower()] 810s except KeyError: 810s > raise KeyError('Itemname %s not in datablock' % itemname) 810s E KeyError: 'Itemname _cell.volume not in datablock' 810s 810s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 810s 810s During handling of the above exception, another exception occurred: 810s 810s self = 810s 810s def testCellVolume(self): 810s > self.check_value('_cell.volume') 810s 810s TestPyCIFRW.py:1806: 810s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 810s TestPyCIFRW.py:1798: in check_value 810s result = self.fb[dataname] 810s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 810s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 810s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 810s result = in_this_func(*args,**kwargs) 810s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 810s result = pyfunc(cifdata) 810s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 810s 810s ciffile = 810s 810s > ??? 810s E NameError: name 'drel_runtime' is not defined 810s 810s :8: NameError 810s ----------------------------- Captured stdout call ----------------------------- 810s CIF_CORE3.0.06 is a DDLm dictionary 810s Import mode All applied to following frames 810s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 810s TEMPL_ATTR1.4.08 is a DDLm dictionary 810s Import mode All applied to following frames 810s [] 810s Loopable cats:[] 810s Expansion list:{} 810s Expansion cat/obj values: {} 810s Keys for categories{} 810s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 810s COM_VAL1.4.05 is a DDLm dictionary 810s Import mode All applied to following frames 810s [] 810s Loopable cats:[] 810s Expansion list:{} 810s Expansion cat/obj values: {} 810s Keys for categories{} 810s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 810s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 810s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 810s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 810s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 810s Doing full dictionary initialisation 810s Target id: _refln.a_calc 810s Target id: _exptl_crystal.density_diffrn 810s Target id: geom_torsion 810s Syntax error at position 1410, line 12707 token =, value = 810s Surrounding text: .atom_site_label_1 = m1.label 810s .atom_site_label_2 *= m2.label 810s .atom_site_label_3 = m3.label 810s 810s Syntax error in method for geom_torsion; leaving as is 810s ("", 'SyntaxError()') 810s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 810s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 810s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 810s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 810s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 810s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 810s tok = call_errorfunc(self.errorfunc, errtoken, self) 810s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 810s r = errorfunc(token) 810s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 810s raise SyntaxError 810s None 810s Target id: _refln.f_complex 810s Found explicit loop category alias: r for refln 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_type_scat 810s Target id: _refln.f_meas 810s Target id: _refln.form_factor_table 810s Found explicit loop category alias: r for refln 810s Target id: _atom_site_aniso.matrix_u 810s Found explicit loop category alias: a for atom_site_aniso 810s Target id: _atom_site_aniso.type_symbol 810s Target id: _cell.vector_a 810s Target id: _geom_hbond.angle_dha 810s Found explicit loop category alias: a for geom_hbond 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _cell.reciprocal_metric_tensor 810s Found explicit loop category alias: c for cell 810s Target id: _atom_type_scat.cromer_mann_coeffs 810s Found explicit loop category alias: t for atom_type_scat 810s Target id: _atom_site.cartn_xyz 810s Found explicit loop category alias: a for atom_site 810s Target id: _atom_type_scat.dispersion_real 810s Found explicit loop category alias: q for atom_type_scat 810s Target id: _atom_sites_cartn_transform.mat_12 810s Target id: _refine_ls.r_factor_all 810s Target id: atom_type 810s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 810s typelist = list() 810s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_atom_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for __pi1 in __loop_range1: 810s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 810s if type not in typelist: 810s typelist = drel_runtime.aug_append(typelist,type) 810s 810s 810s 810s for type in copy(typelist): 810s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 810s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 810s 810s 810s 810s Target id: _diffrn_reflns_transf_matrix.tij 810s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 810s Target id: _diffrn_standard_refln.hkl 810s Found explicit loop category alias: d for diffrn_standard_refln 810s Target id: _atom_site_aniso.matrix_b 810s Found explicit loop category alias: a for atom_site_aniso 810s Target id: _refln.f_meas_su 810s Target id: _cell.convert_uiso_to_uij 810s Found explicit loop category alias: c for cell 810s Target id: _atom_site.type_symbol 810s Target id: _atom_sites_fract_transform.matrix 810s Found explicit loop category alias: a for atom_sites_fract_transform 810s Target id: _geom_angle.value 810s Found explicit loop category alias: a for geom_angle 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _cell.reciprocal_vector_b 810s Found explicit loop category alias: c for cell 810s Target id: _exptl_crystal.f_000 810s Target id: _atom_sites_cartn_transform.vector 810s Target id: _atom_type.key 810s Target id: _cell.vector_b 810s Target id: _cell.reciprocal_vector_a 810s Found explicit loop category alias: c for cell 810s Target id: _geom_contact.distance 810s Found explicit loop category alias: c for geom_contact 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _display_colour.rgb 810s Found explicit loop category alias: c for display_colour 810s Target id: _space_group.crystal_system 810s Target id: geom_bond 810s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 810s dmin = ciffile['_geom.bond_distance_min'] 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for i in __loop_range1: 810s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for j in __loop_range2: 810s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 810s continue 810s 810s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 810s 810s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 810s continue 810s 810s 810s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 810s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 810s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 810s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 810s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 810s 810s 810s 810s 810s 810s 810s Target id: _diffrn_reflns.limit_min 810s Found explicit loop category alias: t for diffrn_reflns 810s Target id: _cell.vector_c 810s Target id: _space_group.multiplicity 810s Target id: _cell.reciprocal_length_b 810s Target id: _refln.b_calc 810s Target id: _cell.reciprocal_length_a 810s Target id: _space_group_symop.id 810s Target id: _atom_sites_fract_transform.vector 810s Found explicit loop category alias: t for atom_sites_fract_transform 810s Target id: _atom_type_scat.dispersion 810s Found explicit loop category alias: s for atom_type_scat 810s Target id: _atom_sites_cartn_transform.mat_33 810s Target id: _atom_type.number_in_cell 810s Found explicit loop category alias: t for atom_type 810s Target id: _cell.reciprocal_vector_c 810s Found explicit loop category alias: c for cell 810s Target id: _cell.volume 810s Found explicit loop category alias: c for cell 810s Target id: _model_site.adp_eigen_system 810s Target id: _diffrn_orient_refln.hkl 810s Found explicit loop category alias: a for diffrn_orient_refln 810s Target id: _atom_sites_cartn_transform.mat_11 810s Target id: _refln.hkl 810s Found explicit loop category alias: r for refln 810s Target id: _cell.reciprocal_orthogonal_matrix 810s Target id: geom_contact 810s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for __pi1 in __loop_range1: 810s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 810s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 810s 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for __pi2 in __loop_range2: 810s if ciffile["_model_site.symop"][__pi2]!='1_555': 810s continue 810s 810s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 810s 810s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 810s 810s label = ciffile["_model_site.label"][__pi2] 810s 810s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_space_group_symop.id'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range3 = range(len(ciffile[__pycitems[0]])) 810s for ns in __loop_range3: 810s 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]) 810s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 810s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 810s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 810s tran = list( StarList([i,j,k])) 810s bxyz = drel_runtime.drel_add(axyz,tran) 810s 810s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 810s 810s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 810s 810s if dradc: 810s continue 810s 810s 810s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 810s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 810s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 810s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 810s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s 810s Target id: _model_site.adp_matrix_beta 810s Found explicit loop category alias: m for model_site 810s Set sub_subject to atom_site 810s Set sub_subject to space_group_symop 810s Target id: _space_group_symop.r 810s Target id: _refln.a_meas 810s Target id: _model_site.fract_xyz 810s Found explicit loop category alias: m for model_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_site 810s Target id: _refln.f_calc 810s Target id: _diffrn_orient_matrix.ubij 810s Found explicit loop category alias: o for diffrn_orient_matrix 810s Target id: _diffrn_refln.hkl 810s Found explicit loop category alias: a for diffrn_refln 810s Target id: _model_site.radius_contact 810s Found explicit loop category alias: m for model_site 810s Found category used as item tag: subscribing 810s Set sub_subject to atom_type 810s Target id: _cell.metric_tensor 810s Found explicit loop category alias: c for cell 810s Target id: _refln.f_squared_meas 810s Target id: _model_site.cartn_xyz 810s Found explicit loop category alias: m for model_site 810s Target id: _atom_sites_cartn_transform.mat_31 810s Target id: _atom_type_scat.hi_ang_fox_coeffs 810s Found explicit loop category alias: t for atom_type_scat 810s Target id: _space_group_symop.seitz_matrix 810s Target id: geom_angle 810s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 810s dmin = ciffile['_geom.bond_distance_min'] 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range1 = range(len(ciffile[__pycitems[0]])) 810s for i in __loop_range1: 810s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 810s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 810s print('names in cat = %s' % repr(__pyallitems)) 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('names in cat -> %s' % repr(__pycitems)) 810s if len(__pycitems)==0: 810s __pydummy = ciffile['_model_site.label'] 810s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 810s print('After category creation, names in cat ->' + repr(__pycitems)) 810s 810s __loop_range2 = range(len(ciffile[__pycitems[0]])) 810s for j in __loop_range2: 810s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 810s continue 810s 810s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s _cell.volume: is_value False provide_value False value '635.3' 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_cell.volume'] 811s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 811s Executing function for _cell.volume: 811s Can't import numerical python, this method may not work 811s _________________________ DicEvalTestCase.testDensity __________________________ 811s 811s self = 811s itemname = '_exptl_crystal.density_diffrn' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_exptl_crystal.density_diffrn' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_exptl_crystal.density_diffrn' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_exptl_crystal.density_diffrn' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _exptl_crystal.density_diffrn not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testDensity(self): 811s > self.check_value('_exptl_crystal.density_diffrn') 811s 811s TestPyCIFRW.py:1813: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s TestPyCIFRW.py:1798: in check_value 811s result = self.fb[dataname] 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s ciffile = 811s 811s > ??? 811s E UnboundLocalError: cannot access local variable 'numpy' where it is not associated with a value 811s 811s :8: UnboundLocalError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 18761 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 811s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 811s Executing function for _exptl_crystal.density_diffrn: 811s Can't import numerical python, this method may not work 811s _______________________ DicEvalTestCase.testEigenSystem ________________________ 811s 811s self = 811s itemname = '_model_site.adp_matrix_beta' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_model_site.adp_matrix_beta' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_model_site.adp_matrix_beta' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_model_site.adp_matrix_beta' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _model_site.adp_matrix_beta not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testEigenSystem(self): 811s """Test that question marks are seen as missing values""" 811s self.fb.provide_value = True 811s > result = self.fb['_model_site.adp_eigen_system'] 811s 811s TestPyCIFRW.py:1835: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:469: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :19: in pyfunc 811s ??? 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :20: in pyfunc 811s ??? 811s :16: in drel_func 811s ??? 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = , keyvalue = 1 811s cat_id = 'space_group_symop' 811s 811s def GetKeyedSemanticPacket(self,keyvalue,cat_id): 811s """Return a complete packet for category `cat_id` where the 811s category key for the category equals `keyvalue`. This routine 811s will understand any joined loops, so if separate loops in the 811s datafile belong to the 811s same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), 811s the returned `StarPacket` object will contain datanames from 811s both categories.""" 811s target_keys = self.dictionary.cat_key_table[cat_id] 811s target_keys = [k[0] for k in target_keys] #one only in each list 811s p = StarPacket() 811s # set case-sensitivity flag 811s lcase = False 811s if self.dictionary[target_keys[0]]['_type.contents'] in ['Code','Tag','Name']: 811s lcase = True 811s for cat_key in target_keys: 811s try: 811s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 811s except KeyError: #missing key 811s try: 811s test_key = self[cat_key] #generate key if possible 811s print('Test key is %s' % repr( test_key )) 811s if test_key is not None and\ 811s not (isinstance(test_key,list) and (None in test_key or len(test_key)==0)): 811s print('Getting packet for key %s' % repr( keyvalue )) 811s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 811s except: #cannot be generated 811s continue 811s except ValueError: #none/more than one, assume none 811s continue 811s #extra_packet = self.dictionary.generate_default_packet(cat_id,cat_key,keyvalue) 811s p.merge_packet(extra_packet) 811s # the following attributes used to calculate missing values 811s for keyname in target_keys: 811s if hasattr(p,keyname): 811s p.key = [keyname] 811s break 811s if not hasattr(p,"key"): 811s > raise ValueError("No key found for %s, packet is %s" % (cat_id,str(p))) 811s E ValueError: No key found for space_group_symop, packet is [] 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:987: ValueError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 24815 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 811s Aliases for _model_site.adp_eigen_system: [] 811s Executing function for _model_site.adp_eigen_system: 811s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 811s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 811s Executing function for _model_site.adp_matrix_beta: 811s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 811s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 811s Function passed variables 'o1' '1_555' 811s Can't import numerical python, this method may not work 811s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 811s _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)'] 811s _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)'] 811s _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)'] 811s _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)'] 811s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 811s _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'] 811s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 811s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 811s _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)'] 811s _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)'] 811s _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)'] 811s _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)'] 811s _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)'] 811s _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)'] 811s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 811s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 811s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 811s Executing function for _space_group_symop.id: 811s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 811s Function passed variables 0 811s Can't import numerical python, this method may not work 811s ______________________ DicEvalTestCase.testFullCalcAlias _______________________ 811s 811s self = 811s itemname = '_refln.F_calc' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_refln.f_calc' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_refln.F_calc' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_refln.F_calc' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _refln.F_calc not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_refln.f_complex' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_refln.f_complex' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_refln.f_complex' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_refln.f_complex' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _refln.f_complex not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_refln.form_factor_table' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_refln.form_factor_table' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_refln.form_factor_table' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_refln.form_factor_table' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _refln.form_factor_table not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_refln.sin_theta_over_lambda' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_refln.sin_theta_over_lambda' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_refln.sin_theta_over_lambda' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_refln.sin_theta_over_lambda' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _refln.sin_theta_over_lambda not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_cell.reciprocal_metric_tensor' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_cell.reciprocal_metric_tensor' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_cell.reciprocal_metric_tensor' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_cell.reciprocal_metric_tensor' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _cell.reciprocal_metric_tensor not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testFullCalcAlias(self): 811s """Test that a calculation is performed if dependent datanames 811s have aliased values""" 811s del self.fb_old['_relfn.F_calc'] 811s > result = self.fb_old['_refln.F_calc'] 811s 811s TestPyCIFRW.py:1830: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :17: in pyfunc 811s ??? 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :49: in pyfunc 811s ??? 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :47: in pyfunc 811s ??? 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :20: in pyfunc 811s ??? 811s :16: in drel_func 811s ??? 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s ciffile = 811s 811s > ??? 811s E NameError: name 'drel_runtime' is not defined 811s 811s :8: NameError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 36923 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_refln.F_calc'] 811s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 811s Executing function for _refln.f_calc: 811s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 811s Aliases for _refln.f_complex: [] 811s Executing function for _refln.f_complex: 811s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 811s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 811s Executing function for _refln.hkl: 811s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 811s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 811s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 811s Function passed variables 0 0 3 811s Can't import numerical python, this method may not work 811s Function passed variables 0 1 1 811s Can't import numerical python, this method may not work 811s Function passed variables 1 1 1 811s Can't import numerical python, this method may not work 811s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_k', '_refln.index_l', '_refln.index_h'] 811s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 811s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 811s 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']} 811s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 811s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 811s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 811s Executing function for _refln.form_factor_table: 811s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 811s 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'])] 811s Executing function for _refln.sin_theta_over_lambda: 811s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 811s Function passed variables [0, 0, 3] 811s Can't import numerical python, this method may not work 811s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 811s Aliases for _cell.reciprocal_metric_tensor: [] 811s Executing function for _cell.reciprocal_metric_tensor: 811s Can't import numerical python, this method may not work 811s ____________________ DicStructureTestCase.testIntegerFilter ____________________ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector_monolithic.id' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector_monolithic.id' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_diffrn_detector.number_of_elements' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector.number_of_elements' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector.number_of_elements' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector.number_of_elements' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testIntegerFilter(self): 811s """Test construction of a block that is filtered from another category""" 811s start_data = self.pullbacksetup() 811s > q = start_data['_diffrn_detector_monolithic.id'] 811s 811s TestPyCIFRW.py:1970: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 811s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :36: in pyfunc 811s ??? 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s __w0 = 'adscq210-sn457' 811s 811s > ??? 811s E NameError: name 'drel_runtime' is not defined 811s 811s :27: NameError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 91409 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s demo_dic0.1.1 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:['full_frame', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'detector_axis', 'array_data', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_detector_monolithic', 'array_intensities', 'array_structure', 'diffrn_detector_axis', 'array_structure_list', 'diffrn_scan_frame', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'axis', 'diffrn_refln', 'diffrn_data_frame', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list_axis', 'array_structure_list_section', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'simple_array_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor'] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{'full_frame': [['_full_frame.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.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']]} 811s Doing full dictionary initialisation 811s Target id: _diffrn_scan_simple_frames.id 811s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 811s Target id: _diffrn_scan.number_of_scanned_axes 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector_monolithic_element.key 811s Target id: scan_array_data 811s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 811s 811s 811s 811s Target id: diffrn_scan_simple_frames 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 811s __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)]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 811s __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))])]}) 811s 811s 811s 811s 811s Target id: _diffrn_detector_element.key 811s Target id: _diffrn_scan.frame_id_start 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector.number_of_elements 811s Found explicit loop category alias: dd for diffrn_detector 811s Target id: _full_frame.scan_id 811s Target id: _array_structure_list.id 811s Target id: _axis.vector[1] 811s Target id: _diffrn_data_frame.key 811s Found explicit loop category alias: ddf for diffrn_data_frame 811s Target id: _full_frame.id 811s Target id: _axis.vector[3] 811s Target id: _axis.vector[2] 811s Target id: _diffrn_data_frame.detector_element_key 811s Target id: array_data 811s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _scan_array_data.array_data 811s Found explicit loop category alias: sad for scan_array_data 811s Set sub_subject to diffrn_scan 811s Set sub_subject to diffrn_scan_frame 811s Set sub_subject to full_frame 811s Set sub_subject to array_data 811s Target id: _axis.vector 811s Target id: _simple_array_axis.offset_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s Target id: _diffrn_scan.number_of_detectors 811s Target id: _axis.offset_convention2 811s Target id: diffrn_scan_frame 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 811s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 811s 811s 811s 811s Target id: _diffrn_scan_simple.axis_id 811s Found explicit loop category alias: dss for diffrn_scan_simple 811s Target id: _diffrn_scan_frame.key 811s Target id: _full_frame.frame_id 811s Target id: _array_structure_list_axis.id 811s Target id: _axis.offset 811s Target id: _diffrn_scan_axis.key 811s Target id: _axis.vector_convention2 811s Target id: simple_data_axis 811s Set sub_subject to diffrn_scan 811s Set sub_subject to full_frame 811s Set sub_subject to diffrn_scan_simple 811s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 811s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 811s 811s frame_key = StarList([scan_id,one_frame_id]) 811s 811s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 811s 811s maxprec = 0 811s 811s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_section_id', '_array_structure_list.axis_set_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list.array_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 811s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 811s precedence = ciffile["_array_structure_list.precedence"][__pi2] 811s 811s maxprec = max( StarList([maxprec,precedence])) 811s 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for __pi3 in __loop_range3: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 811s 811s 811s 811s 811s 811s 811s 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __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')]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 811s 811s 811s 811s 811s Target id: _axis.key 811s Target id: simple_array_axis 811s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 811s seen_sets = list() 811s seen_axes = list() 811s coupled_sets = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 811s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 811s 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 811s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s else: 811s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s 811s 811s coupled_axes = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 811s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 811s 811s 811s __pyallitems = {'_axis.system', '_axis.offset[3]', '_axis.offset[2]', '_axis.type', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector', '_axis.offset_convention2', '_axis.id', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.rotation', '_axis.vector[1]', '_axis.vector_convention2'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_axis.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 811s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _simple_array_axis.vector_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 811s Aliases for _diffrn_detector_monolithic.id: [] 811s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 811s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 811s Aliases for _diffrn_detector.number_of_elements: [] 811s Executing function for _diffrn_detector.number_of_elements: 811s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 811s Function passed variables 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'} 811s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 811s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 811s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 811s ____________________ DicStructureTestCase.testMultiPullback ____________________ 811s 811s self = 811s itemname = '_full_frame.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_full_frame.id' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_full_frame.id' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_full_frame.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _full_frame.id not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_diffrn_detector_monolithic_element.key' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector_monolithic_element.key' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector_monolithic_element.key' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic_element.key' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_diffrn_detector_monolithic.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector_monolithic.id' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector_monolithic.id' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_diffrn_detector.number_of_elements' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector.number_of_elements' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector.number_of_elements' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector.number_of_elements' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testMultiPullback(self): 811s """Test that pullbacks with multiple matches work properly""" 811s start_data = self.pullbacksetup() 811s > q = start_data['_full_frame.id'] 811s 811s TestPyCIFRW.py:1961: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 811s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 811s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 811s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :36: in pyfunc 811s ??? 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s __w0 = 'adscq210-sn457' 811s 811s > ??? 811s E NameError: name 'drel_runtime' is not defined 811s 811s :27: NameError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 98130 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s demo_dic0.1.1 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:['full_frame', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'detector_axis', 'array_data', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_detector_monolithic', 'array_intensities', 'array_structure', 'diffrn_detector_axis', 'array_structure_list', 'diffrn_scan_frame', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'axis', 'diffrn_refln', 'diffrn_data_frame', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list_axis', 'array_structure_list_section', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'simple_array_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor'] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{'full_frame': [['_full_frame.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.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']]} 811s Doing full dictionary initialisation 811s Target id: _diffrn_scan_simple_frames.id 811s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 811s Target id: _diffrn_scan.number_of_scanned_axes 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector_monolithic_element.key 811s Target id: scan_array_data 811s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 811s 811s 811s 811s Target id: diffrn_scan_simple_frames 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 811s __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)]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 811s __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))])]}) 811s 811s 811s 811s 811s Target id: _diffrn_detector_element.key 811s Target id: _diffrn_scan.frame_id_start 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector.number_of_elements 811s Found explicit loop category alias: dd for diffrn_detector 811s Target id: _full_frame.scan_id 811s Target id: _array_structure_list.id 811s Target id: _axis.vector[1] 811s Target id: _diffrn_data_frame.key 811s Found explicit loop category alias: ddf for diffrn_data_frame 811s Target id: _full_frame.id 811s Target id: _axis.vector[3] 811s Target id: _axis.vector[2] 811s Target id: _diffrn_data_frame.detector_element_key 811s Target id: array_data 811s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _scan_array_data.array_data 811s Found explicit loop category alias: sad for scan_array_data 811s Set sub_subject to diffrn_scan 811s Set sub_subject to diffrn_scan_frame 811s Set sub_subject to full_frame 811s Set sub_subject to array_data 811s Target id: _axis.vector 811s Target id: _simple_array_axis.offset_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s Target id: _diffrn_scan.number_of_detectors 811s Target id: _axis.offset_convention2 811s Target id: diffrn_scan_frame 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 811s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 811s 811s 811s 811s Target id: _diffrn_scan_simple.axis_id 811s Found explicit loop category alias: dss for diffrn_scan_simple 811s Target id: _diffrn_scan_frame.key 811s Target id: _full_frame.frame_id 811s Target id: _array_structure_list_axis.id 811s Target id: _axis.offset 811s Target id: _diffrn_scan_axis.key 811s Target id: _axis.vector_convention2 811s Target id: simple_data_axis 811s Set sub_subject to diffrn_scan 811s Set sub_subject to full_frame 811s Set sub_subject to diffrn_scan_simple 811s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 811s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 811s 811s frame_key = StarList([scan_id,one_frame_id]) 811s 811s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 811s 811s maxprec = 0 811s 811s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_section_id', '_array_structure_list.axis_set_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list.array_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 811s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 811s precedence = ciffile["_array_structure_list.precedence"][__pi2] 811s 811s maxprec = max( StarList([maxprec,precedence])) 811s 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for __pi3 in __loop_range3: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 811s 811s 811s 811s 811s 811s 811s 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __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')]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 811s 811s 811s 811s 811s Target id: _axis.key 811s Target id: simple_array_axis 811s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 811s seen_sets = list() 811s seen_axes = list() 811s coupled_sets = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 811s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 811s 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 811s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s else: 811s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s 811s 811s coupled_axes = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 811s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 811s 811s 811s __pyallitems = {'_axis.system', '_axis.offset[3]', '_axis.offset[2]', '_axis.type', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector', '_axis.offset_convention2', '_axis.id', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.rotation', '_axis.vector[1]', '_axis.vector_convention2'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_axis.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 811s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _simple_array_axis.vector_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_full_frame.id'] 811s Aliases for _full_frame.id: [] 811s **Now constructing category full_frame using DDLm attributes** 811s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 811s Aliases for _diffrn_data_frame.detector_element_key: [] 811s Executing function for _diffrn_data_frame.detector_element_key: 811s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 811s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 811s Function passed variables 'element1' 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s Function passed variables 'element1' 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s Function passed variables 'element1' 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s Function passed variables 'element1' 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s Function passed variables 'element1' 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id'] 811s _diffrn_data_frame.id: is_value False provide_value False value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 811s _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']] 811s 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']} 811s 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']] 811s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 811s Aliases for _diffrn_detector_monolithic_element.key: [] 811s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 811s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 811s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 811s Aliases for _diffrn_detector_monolithic.id: [] 811s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 811s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 811s Aliases for _diffrn_detector.number_of_elements: [] 811s Executing function for _diffrn_detector.number_of_elements: 811s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 811s Function passed variables 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'} 811s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 811s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 811s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 811s ______________________ DicStructureTestCase.testPullBack _______________________ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic_element.key' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector_monolithic_element.key' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector_monolithic_element.key' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic_element.key' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_diffrn_detector_monolithic.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector_monolithic.id' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector_monolithic.id' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector_monolithic.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_diffrn_detector.number_of_elements' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_diffrn_detector.number_of_elements' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_diffrn_detector.number_of_elements' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_diffrn_detector.number_of_elements' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testPullBack(self): 811s """Test construction of a category that is pulled back from other categories""" 811s start_data = self.pullbacksetup() 811s > q = start_data['_diffrn_detector_monolithic_element.key'] 811s 811s TestPyCIFRW.py:1952: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 811s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 811s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :36: in pyfunc 811s ??? 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s __w0 = 'adscq210-sn457' 811s 811s > ??? 811s E NameError: name 'drel_runtime' is not defined 811s 811s :27: NameError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 155951 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s demo_dic0.1.1 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:['full_frame', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'detector_axis', 'array_data', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_detector_monolithic', 'array_intensities', 'array_structure', 'diffrn_detector_axis', 'array_structure_list', 'diffrn_scan_frame', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'axis', 'diffrn_refln', 'diffrn_data_frame', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list_axis', 'array_structure_list_section', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'simple_array_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor'] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{'full_frame': [['_full_frame.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.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']]} 811s Doing full dictionary initialisation 811s Target id: _diffrn_scan_simple_frames.id 811s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 811s Target id: _diffrn_scan.number_of_scanned_axes 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector_monolithic_element.key 811s Target id: scan_array_data 811s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 811s 811s 811s 811s Target id: diffrn_scan_simple_frames 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 811s __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)]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 811s __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))])]}) 811s 811s 811s 811s 811s Target id: _diffrn_detector_element.key 811s Target id: _diffrn_scan.frame_id_start 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector.number_of_elements 811s Found explicit loop category alias: dd for diffrn_detector 811s Target id: _full_frame.scan_id 811s Target id: _array_structure_list.id 811s Target id: _axis.vector[1] 811s Target id: _diffrn_data_frame.key 811s Found explicit loop category alias: ddf for diffrn_data_frame 811s Target id: _full_frame.id 811s Target id: _axis.vector[3] 811s Target id: _axis.vector[2] 811s Target id: _diffrn_data_frame.detector_element_key 811s Target id: array_data 811s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _scan_array_data.array_data 811s Found explicit loop category alias: sad for scan_array_data 811s Set sub_subject to diffrn_scan 811s Set sub_subject to diffrn_scan_frame 811s Set sub_subject to full_frame 811s Set sub_subject to array_data 811s Target id: _axis.vector 811s Target id: _simple_array_axis.offset_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s Target id: _diffrn_scan.number_of_detectors 811s Target id: _axis.offset_convention2 811s Target id: diffrn_scan_frame 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 811s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 811s 811s 811s 811s Target id: _diffrn_scan_simple.axis_id 811s Found explicit loop category alias: dss for diffrn_scan_simple 811s Target id: _diffrn_scan_frame.key 811s Target id: _full_frame.frame_id 811s Target id: _array_structure_list_axis.id 811s Target id: _axis.offset 811s Target id: _diffrn_scan_axis.key 811s Target id: _axis.vector_convention2 811s Target id: simple_data_axis 811s Set sub_subject to diffrn_scan 811s Set sub_subject to full_frame 811s Set sub_subject to diffrn_scan_simple 811s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 811s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 811s 811s frame_key = StarList([scan_id,one_frame_id]) 811s 811s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 811s 811s maxprec = 0 811s 811s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_section_id', '_array_structure_list.axis_set_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list.array_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 811s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 811s precedence = ciffile["_array_structure_list.precedence"][__pi2] 811s 811s maxprec = max( StarList([maxprec,precedence])) 811s 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for __pi3 in __loop_range3: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 811s 811s 811s 811s 811s 811s 811s 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __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')]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 811s 811s 811s 811s 811s Target id: _axis.key 811s Target id: simple_array_axis 811s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 811s seen_sets = list() 811s seen_axes = list() 811s coupled_sets = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 811s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 811s 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 811s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s else: 811s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s 811s 811s coupled_axes = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 811s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 811s 811s 811s __pyallitems = {'_axis.system', '_axis.offset[3]', '_axis.offset[2]', '_axis.type', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector', '_axis.offset_convention2', '_axis.id', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.rotation', '_axis.vector[1]', '_axis.vector_convention2'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_axis.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 811s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _simple_array_axis.vector_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 811s Aliases for _diffrn_detector_monolithic_element.key: [] 811s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 811s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 811s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 811s Aliases for _diffrn_detector_monolithic.id: [] 811s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 811s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 811s Aliases for _diffrn_detector.number_of_elements: [] 811s Executing function for _diffrn_detector.number_of_elements: 811s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 811s Function passed variables 'adscq210-sn457' 811s Can't import numerical python, this method may not work 811s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'} 811s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 811s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 811s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 811s _____________________ DicStructureTestCase.testTextFilter ______________________ 811s 811s self = 811s itemname = '_detector_axis.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_detector_axis.id' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_detector_axis.id' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_detector_axis.id' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _detector_axis.id not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s itemname = '_axis.vector_convention2' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s > s,v = self.block[itemname.lower()] 811s E KeyError: '_axis.vector_convention2' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s key = '_axis.vector_convention2' 811s 811s def __getitem__(self,key): 811s if key == "saves": 811s raise StarError("""The saves key is deprecated. Access the save block from 811s the enclosing block collection (e.g. CIF or STAR file object)""") 811s try: 811s > rawitem,is_value = self.GetFullItemValue(key) 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s self = 811s itemname = '_axis.vector_convention2' 811s 811s def GetFullItemValue(self,itemname): 811s """Return the value associated with `itemname`, and a boolean flagging whether 811s (True) or not (False) it is in a form suitable for calculation. False is 811s always returned for strings and `StarList` objects.""" 811s try: 811s s,v = self.block[itemname.lower()] 811s except KeyError: 811s > raise KeyError('Itemname %s not in datablock' % itemname) 811s E KeyError: 'Itemname _axis.vector_convention2 not in datablock' 811s 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 811s 811s During handling of the above exception, another exception occurred: 811s 811s self = 811s 811s def testTextFilter(self): 811s """Test construction of a block that is filtered using a text string""" 811s start_data = self.pullbacksetup() 811s > q = start_data['_detector_axis.id'] 811s 811s TestPyCIFRW.py:1976: 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 811s cat_result = self.construct_category(the_category,cifdata,store_value=True) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1697: in construct_category 811s final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1792: in duplicate_datanames 811s all_data_vals = cifdata[full_from_name] 811s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 811s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 811s result = in_this_func(*args,**kwargs) 811s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 811s result = pyfunc(cifdata) 811s :17: in pyfunc 811s ??? 811s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 811s 811s __w0 = [1.0, 0.0, 0.0] 811s 811s > ??? 811s E NameError: name 'drel_runtime' is not defined 811s 811s :14: NameError 811s ----------------------------- Captured stdout call ----------------------------- 811s CIF_CORE3.0.06 is a DDLm dictionary 811s Import mode All applied to following frames 811s ['_atom_sites_fract_transform.mat_31', '_atom_site.label', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.cromer_mann_b1', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.cromer_mann_a1', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_geom_angle.site_symmetry_2', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_22', '_diffrn_refln.index_h', '_atom_site_aniso.b_23_su', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_cell.length_b', '_diffrn_reflns_transf_matrix.11', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_3', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_omega', '_geom_bond.site_symmetry_1', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_phi', '_atom_site.fract_z_su', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_2', '_reflns.limit_h_max', '_atom_type.atomic_mass', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.angle_theta', '_atom_site.label_component_4', '_display_colour.hue', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_13', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_2', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_geom_bond.atom_site_label_1', '_diffrn_source.target', '_cell.length_c_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.u_33', '_atom_type.electron_count', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_12', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns.limit_k_min', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_22', '_atom_site.cartn_x', '_diffrn_refln.index_l', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.atomic_number', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_cell.length_c', '_display_colour.green', '_diffrn_reflns_transf_matrix.32', '_exptl_crystal_face.index_h', '_atom_type.display_colour', '_diffrn_orient_refln.angle_kappa', '_cell_measurement_refln.index_k', '_atom_site.cartn_x_su', '_diffrn_orient_refln.index_h', '_model_site.symop', '_diffrn_reflns.limit_k_max', '_atom_site.label_component_3', '_atom_type_scat.dispersion_imag_mo', '_geom_hbond.site_symmetry_d', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_31', '_atom_site_aniso.b_11', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.12', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.index_k', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_23', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.vec_1', '_cell.angle_beta', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_33', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_d', '_reflns.limit_h_min', '_reflns.limit_l_max', '_cell_measurement_refln.index_l', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.mat_13', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.mat_12', '_atom_site.label_component_6', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_site.fract_x', '_diffrn_reflns.limit_l_min', '_cell.length_a_su', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.b_11_su', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_cell.angle_gamma', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.angle_chi', '_geom_contact.site_symmetry_1', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_32', '_display_colour.red', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_b4', '_atom_sites_cartn_transform.vec_1', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_2', '_refln.index_l', '_atom_site.label_component_2', '_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_cell.length_a', '_exptl_crystal_face.diffr_phi', '_refln.index_h', '_reflns.limit_k_min', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.counts_bg_2', '_geom_torsion.site_symmetry_3', '_atom_site.cartn_z_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23'] 811s TEMPL_ATTR1.4.08 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 811s COM_VAL1.4.05 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:[] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{} 811s Added file:///tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 811s Loopable cats:['geom_torsion', 'chemical_conn_atom', 'publ_body', 'citation_author', 'journal_index', 'atom_type', 'atom_type_scat', 'valence_ref', 'diffrn_radiation_wavelength', 'publ_author', 'audit_link', 'display_colour', 'diffrn_attenuator', 'geom_bond', 'exptl_crystal_face', 'diffrn_refln', 'refln', 'atom_site', 'citation', 'diffrn_scale_group', 'geom_contact', 'space_group_symop', 'atom_site_aniso', 'geom_angle', 'citation_editor', 'space_group_generator', 'space_group_wyckoff', 'diffrn_standard_refln', 'reflns_scale', 'model_site', 'diffrn_reflns_class', 'valence_param', 'publ_contact_author', 'audit_contact_author', 'reflns_shell', 'chemical_conn_bond', 'geom_hbond', 'reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'refine_ls_class', 'cell_measurement_refln', 'diffrn_orient_refln'] 811s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 811s Expansion cat/obj values: {('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su']} 811s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], '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']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_generator': [['_space_group_generator.key']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'reflns_class': [['_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refine_ls_class': [['_refine_ls_class.code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']]} 811s Doing full dictionary initialisation 811s Target id: _refln.a_calc 811s Target id: _exptl_crystal.density_diffrn 811s Target id: geom_torsion 811s Syntax error at position 1410, line 168726 token =, value = 811s Surrounding text: .atom_site_label_1 = m1.label 811s .atom_site_label_2 *= m2.label 811s .atom_site_label_3 = m3.label 811s 811s Syntax error in method for geom_torsion; leaving as is 811s ("", 'SyntaxError()') 811s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 811s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 811s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 811s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 811s tok = call_errorfunc(self.errorfunc, errtoken, self) 811s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 811s r = errorfunc(token) 811s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 811s raise SyntaxError 811s None 811s Target id: _refln.f_complex 811s Found explicit loop category alias: r for refln 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type_scat 811s Target id: _refln.f_meas 811s Target id: _refln.form_factor_table 811s Found explicit loop category alias: r for refln 811s Target id: _atom_site_aniso.matrix_u 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _atom_site_aniso.type_symbol 811s Target id: _cell.vector_a 811s Target id: _geom_hbond.angle_dha 811s Found explicit loop category alias: a for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _atom_type_scat.cromer_mann_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _atom_site.cartn_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_real 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_12 811s Target id: _refine_ls.r_factor_all 811s Target id: atom_type 811s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 811s typelist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 811s if type not in typelist: 811s typelist = drel_runtime.aug_append(typelist,type) 811s 811s 811s 811s for type in copy(typelist): 811s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 811s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 811s 811s 811s 811s Target id: _diffrn_reflns_transf_matrix.tij 811s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 811s Target id: _diffrn_standard_refln.hkl 811s Found explicit loop category alias: d for diffrn_standard_refln 811s Target id: _atom_site_aniso.matrix_b 811s Found explicit loop category alias: a for atom_site_aniso 811s Target id: _refln.f_meas_su 811s Target id: _cell.convert_uiso_to_uij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.type_symbol 811s Target id: _atom_sites_fract_transform.matrix 811s Found explicit loop category alias: a for atom_sites_fract_transform 811s Target id: _geom_angle.value 811s Found explicit loop category alias: a for geom_angle 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _cell.reciprocal_vector_b 811s Found explicit loop category alias: c for cell 811s Target id: _exptl_crystal.f_000 811s Target id: _atom_sites_cartn_transform.vector 811s Target id: _atom_type.key 811s Target id: _cell.vector_b 811s Target id: _cell.reciprocal_vector_a 811s Found explicit loop category alias: c for cell 811s Target id: _geom_contact.distance 811s Found explicit loop category alias: c for geom_contact 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _display_colour.rgb 811s Found explicit loop category alias: c for display_colour 811s Target id: _space_group.crystal_system 811s Target id: geom_bond 811s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 811s 811s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s Target id: _diffrn_reflns.limit_min 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _cell.vector_c 811s Target id: _space_group.multiplicity 811s Target id: _cell.reciprocal_length_b 811s Target id: _refln.b_calc 811s Target id: _cell.reciprocal_length_a 811s Target id: _space_group_symop.id 811s Target id: _atom_sites_fract_transform.vector 811s Found explicit loop category alias: t for atom_sites_fract_transform 811s Target id: _atom_type_scat.dispersion 811s Found explicit loop category alias: s for atom_type_scat 811s Target id: _atom_sites_cartn_transform.mat_33 811s Target id: _atom_type.number_in_cell 811s Found explicit loop category alias: t for atom_type 811s Target id: _cell.reciprocal_vector_c 811s Found explicit loop category alias: c for cell 811s Target id: _cell.volume 811s Found explicit loop category alias: c for cell 811s Target id: _model_site.adp_eigen_system 811s Target id: _diffrn_orient_refln.hkl 811s Found explicit loop category alias: a for diffrn_orient_refln 811s Target id: _atom_sites_cartn_transform.mat_11 811s Target id: _refln.hkl 811s Found explicit loop category alias: r for refln 811s Target id: _cell.reciprocal_orthogonal_matrix 811s Target id: geom_contact 811s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 811s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_model_site.symop"][__pi2]!='1_555': 811s continue 811s 811s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 811s 811s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 811s 811s label = ciffile["_model_site.label"][__pi2] 811s 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range3: 811s 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]) 811s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 811s tran = list( StarList([i,j,k])) 811s bxyz = drel_runtime.drel_add(axyz,tran) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 811s 811s if dradc: 811s continue 811s 811s 811s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 811s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 811s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 811s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _model_site.adp_matrix_beta 811s Found explicit loop category alias: m for model_site 811s Set sub_subject to atom_site 811s Set sub_subject to space_group_symop 811s Target id: _space_group_symop.r 811s Target id: _refln.a_meas 811s Target id: _model_site.fract_xyz 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refln.f_calc 811s Target id: _diffrn_orient_matrix.ubij 811s Found explicit loop category alias: o for diffrn_orient_matrix 811s Target id: _diffrn_refln.hkl 811s Found explicit loop category alias: a for diffrn_refln 811s Target id: _model_site.radius_contact 811s Found explicit loop category alias: m for model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Target id: _cell.metric_tensor 811s Found explicit loop category alias: c for cell 811s Target id: _refln.f_squared_meas 811s Target id: _model_site.cartn_xyz 811s Found explicit loop category alias: m for model_site 811s Target id: _atom_sites_cartn_transform.mat_31 811s Target id: _atom_type_scat.hi_ang_fox_coeffs 811s Found explicit loop category alias: t for atom_type_scat 811s Target id: _space_group_symop.seitz_matrix 811s Target id: geom_angle 811s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 811s dmin = ciffile['_geom.bond_distance_min'] 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for i in __loop_range1: 811s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for j in __loop_range2: 811s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 811s continue 811s 811s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d1 = numpy.linalg.norm( v1) 811s 811s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 811s continue 811s 811s 811s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 811s 811s __pyallitems = {'_model_site.symop', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.radius_contact', '_model_site.type_symbol'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_model_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s __loop_range3 = [a for a in __loop_range3 if a > j] 811s for k in __loop_range3: 811s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 811s continue 811s 811s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 811s 811s d2 = numpy.linalg.norm( v2) 811s 811s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 811s continue 811s 811s 811s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 811s 811s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 811s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 811s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 811s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 811s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 811s 811s 811s 811s 811s 811s 811s 811s 811s Target id: _atom_site.tensor_beta 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_type_scat.dispersion_imag 811s Found explicit loop category alias: q for atom_type_scat 811s Target id: _refine_diff.density_max 811s Target id: _atom_sites_cartn_transform.matrix 811s Target id: _diffrn_reflns.limit_max 811s Found explicit loop category alias: t for diffrn_reflns 811s Target id: _geom_hbond.distance_ha 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _geom_hbond.distance_dh 811s Found explicit loop category alias: g for geom_hbond 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_site 811s Target id: _refine_diff.density_rms 811s Target id: _cell.convert_uij_to_betaij 811s Found explicit loop category alias: c for cell 811s Target id: _atom_site.fract_xyz 811s Found explicit loop category alias: a for atom_site 811s Target id: _exptl_crystal_face.hkl 811s Found explicit loop category alias: f for exptl_crystal_face 811s Target id: _cell.reciprocal_length_c 811s Target id: _refln.intensity_calc 811s Target id: _atom_site.site_symmetry_multiplicity 811s Found explicit loop category alias: a for atom_site 811s Target id: _atom_sites_cartn_transform.mat_13 811s Target id: _atom_sites_cartn_transform.mat_21 811s Target id: _refine_diff.density_min 811s Target id: _exptl_crystal.colour 811s Target id: model_site 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s Found category used as item tag: subscribing 811s Set sub_subject to atom_type 811s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 811s atomlist = list() 811s __pyallitems = {'_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.disorder_assembly', '_atom_site.label', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12', '_atom_site.calc_flag', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.chemical_conn_number', '_atom_site.label_component_4', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site.fract_x_su', '_atom_site.Cartn_y', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.description', '_atom_site.constraints', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site.label_component_2', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site.fract_z', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.fract_x', '_atom_site.occupancy_su'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_atom_site.label'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 811s 811s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 811s 811s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 811s 811s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 811s 811s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 811s 811s 811s molelist = list() 811s dmin = ciffile['_geom.bond_distance_min'] 811s m = 0 811s n = 0 811s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 811s if m1!=0: 811s continue 811s 811s m = drel_runtime.aug_add(m,1) 811s 811s n = drel_runtime.aug_add(n,1) 811s 811s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 811s 811s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 811s 811s while True: 811s connect = "no" 811s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 811s if m2!=m: 811s continue 811s 811s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 811s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 811s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.operation_description'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_space_group_symop.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for ns in __loop_range2: 811s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 811s bxyz,tran = Closest( axyz,a2,ciffile) 811s 811s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 811s 811s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 811s 811s if d>dmin and d 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 }"] 811s 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 }"] 811s 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 }"] 811s 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 }'] 811s 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 }'] 811s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 811s def Symop (n,t,ciffile): 811s d = drel_runtime.drel_add(t,5) 811s 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])) 811s 811s 811s return Symop 811s 811s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 811s def SeitzFromJones (j,ciffile): 811s joneschrs = "123456xyz/,+- " 811s 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') 811s 811s axis = 0 811s 811s sign = 1 811s 811s inum = 0 811s 811s for i in range(0,numpy.subtract(len( j),1)+1,1): 811s c = j[i] 811s if c not in joneschrs: 811s print( 'illegal char in symmetry xyz') 811s 811s 811s if c==' ': 811s continue 811s 811s 811s if c==',': 811s axis = drel_runtime.aug_add(axis,1) 811s inum = 0 811s 811s sign = 1 811s 811s 811s elif c=='+': 811s sign = drel_runtime.drel_dot(+1,1) 811s 811s elif c=='-': 811s sign = drel_runtime.drel_dot(-1,1) 811s 811s elif c=='x': 811s s[axis,0] = sign 811s 811s elif c=='y': 811s s[axis,1] = sign 811s 811s elif c=='z': 811s s[axis,2] = sign 811s 811s else: 811s if inum==0: 811s m = int( c) 811s 811s if inum==1 and c!='/': 811s print( 'illegal num in symmetry xyz') 811s 811s 811s if inum==2: 811s n = int( c) 811s if n==5: 811s print( 'illegal translation in symmetry xyz') 811s 811s 811s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 811s 811s sign = 1 811s 811s 811s 811s inum = drel_runtime.aug_add(inum,1) 811s 811s 811s 811s 811s 811s SeitzFromJones = s 811s 811s 811s return SeitzFromJones 811s 811s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 811s def AtomType (s,ciffile): 811s m = len( s) 811s n = 1 811s 811s if m>1 and s[1] not in '0123456789': 811s n = 2 811s 811s 811s if m>2 and s[2] in '+-': 811s n = 3 811s 811s 811s if m>3 and s[3] in '+-': 811s n = 4 811s 811s 811s AtomType = s[0:n] 811s 811s 811s return AtomType 811s 811s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 811s def SymKey (s,ciffile): 811s if s=='.': 811s n = 1 811s 811s else: 811s n = int( s[0]) 811s 811s SymKey = n 811s 811s 811s return SymKey 811s 811s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 811s def SymLat (s,ciffile): 811s if s[0]==' ': 811s v = StarList([5,5,5]) 811s 811s else: 811s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 811s 811s SymLat = numpy.subtract(v,5) 811s 811s 811s return SymLat 811s 811s Set sub_subject to space_group_symop 811s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 811s def SymEquiv (c,x,ciffile): 811s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 811s 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)) 811s 811s 811s return SymEquiv 811s 811s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 811s def Closest (v,w,ciffile): 811s d = numpy.subtract(v,w) 811s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 811s 811s Closest = list( [drel_runtime.drel_add(v,t),t]) 811s 811s 811s return Closest 811s 811s demo_dic0.1.1 is a DDLm dictionary 811s Import mode All applied to following frames 811s [] 811s Loopable cats:['full_frame', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'detector_axis', 'array_data', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_detector_monolithic', 'array_intensities', 'array_structure', 'diffrn_detector_axis', 'array_structure_list', 'diffrn_scan_frame', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'axis', 'diffrn_refln', 'diffrn_data_frame', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list_axis', 'array_structure_list_section', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'simple_array_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor'] 811s Expansion list:{} 811s Expansion cat/obj values: {} 811s Keys for categories{'full_frame': [['_full_frame.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.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']]} 811s Doing full dictionary initialisation 811s Target id: _diffrn_scan_simple_frames.id 811s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 811s Target id: _diffrn_scan.number_of_scanned_axes 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector_monolithic_element.key 811s Target id: scan_array_data 811s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 811s 811s 811s 811s Target id: diffrn_scan_simple_frames 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 811s __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)]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 811s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 811s __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))])]}) 811s 811s 811s 811s 811s Target id: _diffrn_detector_element.key 811s Target id: _diffrn_scan.frame_id_start 811s Found explicit loop category alias: ds for diffrn_scan 811s Target id: _diffrn_detector.number_of_elements 811s Found explicit loop category alias: dd for diffrn_detector 811s Target id: _full_frame.scan_id 811s Target id: _array_structure_list.id 811s Target id: _axis.vector[1] 811s Target id: _diffrn_data_frame.key 811s Found explicit loop category alias: ddf for diffrn_data_frame 811s Target id: _full_frame.id 811s Target id: _axis.vector[3] 811s Target id: _axis.vector[2] 811s Target id: _diffrn_data_frame.detector_element_key 811s Target id: array_data 811s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 811s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 811s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _scan_array_data.array_data 811s Found explicit loop category alias: sad for scan_array_data 811s Set sub_subject to diffrn_scan 811s Set sub_subject to diffrn_scan_frame 811s Set sub_subject to full_frame 811s Set sub_subject to array_data 811s Target id: _axis.vector 811s Target id: _simple_array_axis.offset_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s Target id: _diffrn_scan.number_of_detectors 811s Target id: _axis.offset_convention2 811s Target id: diffrn_scan_frame 811s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 811s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 811s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 811s 811s 811s 811s Target id: _diffrn_scan_simple.axis_id 811s Found explicit loop category alias: dss for diffrn_scan_simple 811s Target id: _diffrn_scan_frame.key 811s Target id: _full_frame.frame_id 811s Target id: _array_structure_list_axis.id 811s Target id: _axis.offset 811s Target id: _diffrn_scan_axis.key 811s Target id: _axis.vector_convention2 811s Target id: simple_data_axis 811s Set sub_subject to diffrn_scan 811s Set sub_subject to full_frame 811s Set sub_subject to diffrn_scan_simple 811s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 811s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_scan_array_data.scan_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 811s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 811s 811s frame_key = StarList([scan_id,one_frame_id]) 811s 811s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 811s 811s maxprec = 0 811s 811s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_section_id', '_array_structure_list.axis_set_id'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list.array_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 811s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 811s precedence = ciffile["_array_structure_list.precedence"][__pi2] 811s 811s maxprec = max( StarList([maxprec,precedence])) 811s 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range3 = range(len(ciffile[__pycitems[0]])) 811s for __pi3 in __loop_range3: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 811s 811s 811s 811s 811s 811s 811s 811s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 811s __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')]}) 811s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 811s 811s 811s 811s 811s Target id: _axis.key 811s Target id: simple_array_axis 811s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 811s seen_sets = list() 811s seen_axes = list() 811s coupled_sets = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range1 = range(len(ciffile[__pycitems[0]])) 811s for __pi1 in __loop_range1: 811s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 811s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 811s 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 811s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s else: 811s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 811s 811s 811s 811s coupled_axes = list() 811s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 811s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 811s 811s 811s __pyallitems = {'_axis.system', '_axis.offset[3]', '_axis.offset[2]', '_axis.type', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector', '_axis.offset_convention2', '_axis.id', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.rotation', '_axis.vector[1]', '_axis.vector_convention2'} 811s print('names in cat = %s' % repr(__pyallitems)) 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('names in cat -> %s' % repr(__pycitems)) 811s if len(__pycitems)==0: 811s __pydummy = ciffile['_axis.id'] 811s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 811s print('After category creation, names in cat ->' + repr(__pycitems)) 811s 811s __loop_range2 = range(len(ciffile[__pycitems[0]])) 811s for __pi2 in __loop_range2: 811s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 811s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 811s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 811s 811s 811s 811s 811s Target id: _simple_array_axis.vector_convention2 811s Found explicit loop category alias: saa for simple_array_axis 811s All recursive calls will set allow_defaults to False 811s Recursion watch: call stack: ['_detector_axis.id'] 811s Aliases for _detector_axis.id: [] 811s **Now constructing category detector_axis using DDLm attributes** 811s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 811s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 811s Aliases for _axis.key: [] 811s Executing function for _axis.key: 811s _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'] 811s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 811s Function passed variables 'goniometer_phi' 'goniometer' 811s Can't import numerical python, this method may not work 811s Function passed variables 'source' 'source' 811s Can't import numerical python, this method may not work 811s Function passed variables 'gravity' 'gravity' 811s Can't import numerical python, this method may not work 811s Function passed variables 'detector_z' 'detector' 811s Can't import numerical python, this method may not work 811s Function passed variables 'detector_y' 'detector' 811s Can't import numerical python, this method may not work 811s Function passed variables 'detector_x' 'detector' 811s Can't import numerical python, this method may not work 811s Function passed variables 'detector_pitch' 'detector' 811s Can't import numerical python, this method may not work 811s Function passed variables 'element_x' 'detector' 811s Can't import numerical python, this method may not work 811s Function passed variables 'element_y' 'detector' 811s Can't import numerical python, this method may not work 811s Adding _axis.key, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[1]', '_axis.vector[3]', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.offset[2]', '_axis.type', '_axis.equipment'] 811s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 811s _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']] 811s 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']} 811s 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']] 811s Source dataname set: {'offset_convention2', 'system', 'id', 'vector_2', 'offset_2', 'vector_3', 'vector_convention2', 'equipment_component', 'rotation_axis', 'vector', 'equipment', 'depends_on', 'offset', 'offset_3', 'key', 'offset_1', 'vector_1', 'type', 'rotation'} 811s Target dataname set: {'offset', 'vector_convention2', 'vector', 'type', 'id'} 811s Projecting through following datanames from axis to detector_axis{'offset', 'vector_convention2', 'vector', 'type'} 811s _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']] 811s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 811s Aliases for _axis.offset: [] 811s Executing function for _axis.offset: 811s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 811s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 811s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables -105.108 107.865 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Adding _axis.offset, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[1]', '_axis.vector[3]', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.offset[2]', '_axis.type', '_axis.equipment', '_axis.key'] 811s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 811s _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]] 811s 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.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']} 811s 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]] 811s _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']] 811s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 811s Aliases for _axis.vector_convention2: [] 811s Executing function for _axis.vector_convention2: 811s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 811s Aliases for _axis.vector: [] 811s Executing function for _axis.vector: 811s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 811s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 811s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 811s Function passed variables 1.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 1.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 -1.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 0.0 -1.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 1.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 1.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 1.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 1.0 0.0 0.0 811s Can't import numerical python, this method may not work 811s Function passed variables 0.0 1.0 0.0 811s Can't import numerical python, this method may not work 811s Adding _axis.vector, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[1]', '_axis.vector[3]', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset', '_axis.type', '_axis.equipment', '_axis.key'] 811s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 811s _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]] 811s 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.offset', '_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']} 811s 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]] 811s Function passed variables [1.0, 0.0, 0.0] 811s Can't import numerical python, this method may not work 811s =========================== short test summary info ============================ 811s FAILED TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness - ImportError:... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut - AttributeErro... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testBadBeginning - AttributeError: ... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame - AttributeError:... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testDupName - AttributeError: 'Scan... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyDict - AttributeError: 'Sc... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut - AttributeErr... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testFirstBlock - AttributeError: 'S... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testGetLoopData - AttributeError: '... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testItemChange - AttributeError: 'S... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut - AttributeErro... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut - AttributeError:... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut - AttributeErro... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testNumberInOut - AttributeError: '... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead - AttributeError... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol - AttributeError... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace - AttributeError... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter - AttributeError... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testStringInOut - AttributeError: '... 811s FAILED TestPyCIFRW.py::FileWriteTestCase::testWrongLoop - AttributeError: 'Sc... 811s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray - ImportError: Err... 811s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop - ImportError: Erro... 811s FAILED TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion - AssertionErr... 811s FAILED TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias - NameError: name 'd... 811s FAILED TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod - NameError: name ... 811s FAILED TestPyCIFRW.py::DicEvalTestCase::testCellVolume - NameError: name 'dre... 811s FAILED TestPyCIFRW.py::DicEvalTestCase::testDensity - UnboundLocalError: cann... 811s FAILED TestPyCIFRW.py::DicEvalTestCase::testEigenSystem - ValueError: No key ... 811s FAILED TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias - NameError: name '... 811s FAILED TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter - NameError: n... 811s FAILED TestPyCIFRW.py::DicStructureTestCase::testMultiPullback - NameError: n... 811s FAILED TestPyCIFRW.py::DicStructureTestCase::testPullBack - NameError: name '... 811s FAILED TestPyCIFRW.py::DicStructureTestCase::testTextFilter - NameError: name... 811s ======= 33 failed, 146 passed, 1 skipped, 2 xfailed in 83.20s (0:01:23) ======== 811s ============================= test session starts ============================== 811s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 811s cachedir: .pytest_cache 811s rootdir: /tmp/autopkgtest.QgjxGb/autopkgtest_tmp/build 811s plugins: typeguard-4.4.1 811s collecting ... collected 182 items 811s 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 811s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 811s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 811s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 811s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 811s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 811s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 811s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 811s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 811s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 811s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 811s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 811s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 811s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 811s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 811s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 811s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 811s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 811s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 811s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 811s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 811s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 811s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 811s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 811s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 811s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 811s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 811s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 811s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 811s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 811s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 811s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 811s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 811s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 811s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 811s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 811s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 811s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 811s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 811s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 811s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 811s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 811s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 811s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 811s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 811s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 811s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 811s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 811s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 811s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 811s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 811s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 811s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 811s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 811s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 811s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 811s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 811s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 811s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 811s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 811s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 811s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 811s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 811s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 811s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 811s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 811s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 811s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 811s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 811s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 811s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 811s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 811s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 811s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 811s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 811s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 811s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 811s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 811s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 811s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 811s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 811s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 811s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 811s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 811s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 811s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 811s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 811s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 811s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 811s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 811s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 811s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 811s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 811s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 811s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 811s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 811s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 813s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 813s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 813s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 813s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 813s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 814s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 814s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 814s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 814s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 814s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 814s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 814s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 814s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 814s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 814s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 824s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 824s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 824s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 824s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 824s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 824s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 824s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 824s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 824s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 824s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 824s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 824s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 824s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 824s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 824s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 824s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 824s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 824s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 824s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 824s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 824s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 824s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 824s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 824s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 824s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 824s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 824s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 824s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 827s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 828s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 830s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 832s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 834s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 836s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 838s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 841s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 842s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 844s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 846s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 848s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 848s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 859s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 864s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 864s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 864s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 864s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 864s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 864s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 865s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 867s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 869s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 871s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 873s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 875s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 877s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 880s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 880s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 880s 880s =============================== warnings summary =============================== 880s TestPyCIFRW.py: 18 warnings 880s :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. 880s 880s TestPyCIFRW.py: 10196 warnings 880s /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. 880s return numpy.matrix(input_arg),True 880s 880s TestPyCIFRW.py: 4975 warnings 880s /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. 892s return matrix(data, dtype=dtype, copy=False) 892s 892s TestPyCIFRW.py: 20 warnings 892s :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. 892s 892s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 892s ===== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 77.17s (0:01:17) ===== 892s pybuild-autopkgtest: error: pybuild --autopkgtest --test-pytest -i python{version} -p "3.13 3.12" returned exit code 13 892s make: *** [/tmp/ZN9fRNGOEe/run:4: pybuild-autopkgtest] Error 25 892s pybuild-autopkgtest: error: /tmp/ZN9fRNGOEe/run pybuild-autopkgtest returned exit code 2 894s autopkgtest [15:55:36]: test pybuild-autopkgtest: -----------------------] 900s pybuild-autopkgtest FAIL non-zero exit status 25 900s autopkgtest [15:55:42]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 1020s autopkgtest [15:57:42]: @@@@@@@@@@@@@@@@@@@@ summary 1020s command1 PASS 1020s pybuild-autopkgtest FAIL non-zero exit status 25 1435s virt: nova [W] Using flock in prodstack6-s390x 1435s virt: Creating nova instance adt-plucky-s390x-pycifrw-20241113-122623-juju-7f2275-prod-proposed-migration-environment-2-66021644-5dcf-4344-aa11-9170610ef691 from image adt/ubuntu-plucky-s390x-server-20241113.img (UUID e740277e-1f72-40ae-bfbe-46030537c71c)...